46861522
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5.9237
10.5493
4.3211
6.6353
10.1921
6.2781
3.9639
4.6783
5.2619
4.6783
11.8385
12.789
12.5828
10.86
9.2136
5.6103
2.9854
7.2566
8.903
8.5458
4.6318
5.9209
7.9244
7.5673
2.0069
2.7792
3.1916
5.9674
4.9889
6.8725
5.3345
3.732
6.8742
3.732
2.866
2.866
2
2
11.558
13.158
12.2551
12.7016
13.4087
10.3847
6.2169
9.317
8.7384
4.1565
7.7318
7.1532
1.879
2.585
1.4002
2.1348
3.3859
2.6513
2.1725
3.3195
3.7983
4.9684
4.3751
7.3735
4.7145
7.3765
2.866
2.866
1.4631
1.4631
3.6124
-0.5704
-0.1129
-1.3953
1.1244
0.2996
1.582
-1.8077
-2.6124
-3.4172
0.5864
0.2757
1.2542
0.3801
0.9182
1.0439
1.3757
0.5058
-0.0323
1.6625
0.8377
1.9944
-0.2385
1.4563
1.1695
2.3542
0.3972
-0.651
-0.8572
2.3018
2.8044
-2.1124
3.3018
-3.1124
-1.6124
-3.6124
-2.1124
-3.1124
1.1393
1.4855
1.7806
-0.3381
0.2963
1.7138
1.1717
-0.4938
2.2518
2.1713
-0.8278
1.9178
1.7762
0.2694
1.0417
0.5628
2.4821
2.9609
2.2264
-0.2094
0.5251
-0.2375
-0.7698
1.9365
2.8055
3.6653
-0.9924
-4.2324
-1.8024
-3.4224
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
869
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB00040000000000000000000180000016240000030600000000000005801FC00001E04180000000DA8C5DE04B2C1B3C80008AE0325725400830484219A1058D839B874980860B2E095B1942008609600E8C8071800000A00008000000000200001000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-(3-thienyl)ethyl]amino]phenyl]cyclopropanecarboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-[2-(tert-butylamino)-2-oxo-1-(3-thiophenyl)ethyl]amino]phenyl]cyclopropanecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[2-(benzotriazol-1-yl)ethanoyl-[2-(tert-butylamino)-2-oxidanylidene-1-thiophen-3-yl-ethyl]amino]phenyl]cyclopropanecarboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-keto-1-(3-thienyl)ethyl]amino]phenyl]cyclopropanecarboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(H,29,36)(H,30,37)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
XWLONETVJPZQKQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
530.21001
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H30N6O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
530.6412
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NC(=O)C3CC3)C(=O)CN4C5=CC=CC=C5N=N4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C)NC(=O)C(C1=CSC=C1)N(C2=CC=C(C=C2)NC(=O)C3CC3)C(=O)CN4C5=CC=CC=C5N=N4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
530.21001
38
1
0
1
0
0
0
0
1
6