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2
9.9083
16.535
16.535
12.4472
8.0812
5.7587
13.9472
10.8594
6.4632
9.0993
15.9472
15.4472
15.4472
14.4472
14.4472
17.486
17.486
12.9472
12.4472
11.4472
10.8594
6.3587
9.9083
7.3767
7.1677
5.4451
8.1858
5.6542
4.7406
4.6361
3.9316
3.7226
3.0181
2.9136
15.3395
16.0298
16.0298
15.3395
13.8646
14.5548
14.5548
13.8646
17.6149
18.1026
18.1026
17.6149
13.0298
12.3395
11.051
5.8571
7.03
7.8227
7.5321
7.6693
6.8033
5.6973
4.8787
5.193
9.1641
5.1377
3.9964
3.6578
2.5165
0.9948
1.3177
-0.8573
0.7607
-0.9144
1.1312
-1.6267
-0.0483
0.0087
-0.0444
-0.2701
-0.0483
-0.9144
0.8177
0.8177
-0.9144
-0.5483
0.4517
-0.0483
0.8177
0.8177
1.6267
0.9501
0.3177
-0.4511
1.5379
1.3569
0.1366
-0.6322
-0.2255
0.7691
-0.8132
1.1758
-0.4065
0.588
-1.5249
-1.1264
1.0298
1.4283
-1.1264
-1.5249
1.4283
1.0298
-1.1548
-0.4835
0.3869
1.0581
1.0298
1.4283
2.2164
0.5857
-0.9651
-0.8818
1.0363
1.9023
2.0395
1.9232
1.609
0.7905
-0.8867
1.1335
-1.4298
1.7924
-0.7709
8
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2
2
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21
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
763
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB8004400000000000000000000000001624000003C400000000000000001C000001E06100000000C2EE5DE26B39993C81408AC032572740082F0A9650F39098815B826C899603AA1DF31B621086A97028E89A71888008E04000000000000000800000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-chloro-N-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-ethyl]thiazol-2-yl]amino]-2-oxo-ethyl]-N-isopropyl-benzamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-chloro-N-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-thiazolyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-chloro-N-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-chloranyl-N-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]amino]-2-oxidanylidene-ethyl]-N-propan-2-yl-benzamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-chloro-N-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-keto-ethyl]thiazol-2-yl]amino]-2-keto-ethyl]-N-isopropyl-benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H29ClN4O5S/c1-16(2)29(22(32)17-3-5-18(25)6-4-17)14-20(30)27-23-26-19(15-35-23)13-21(31)28-9-7-24(8-10-28)33-11-12-34-24/h3-6,15-16H,7-14H2,1-2H3,(H,26,27,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
GBXOUFBNIOLLGD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
520.154719
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H29ClN4O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
521.02886
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)N(CC(=O)NC1=NC(=CS1)CC(=O)N2CCC3(CC2)OCCO3)C(=O)C4=CC=C(C=C4)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)N(CC(=O)NC1=NC(=CS1)CC(=O)N2CCC3(CC2)OCCO3)C(=O)C4=CC=C(C=C4)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
129
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
520.154719
35
0
0
0
0
0
0
0
1
5