51360521
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3.5749
2.6
3.141
6.5743
2.6466
4.4758
4.9758
4.3927
3.8469
3.5664
9.672
5.3768
3.3524
3.9758
5.5993
4.4758
6.1586
5.4097
5.3419
4.8464
6.2079
5.3419
5.1837
7.0739
6.2079
7.0739
4.4226
7.94
3.5719
7.94
8.806
3.4972
8.806
2.5257
2
9.672
5.3074
2.9658
2.7938
4.1138
3.4172
3.8653
4.2638
5.7721
6.6434
6.5452
5.9131
5.8536
6.2079
4.8049
5.7789
7.6109
6.2079
5.0297
4.652
7.403
8.806
3.9701
8.806
2.2906
1.3817
10.2089
-1.4314
-1.6539
-2.3323
-0.2339
4.7517
-1.8652
0.3254
3.6057
2.0825
3.0424
-4.8652
-1.4314
-0.4564
0.3254
-0.4564
-2.8652
-2.0548
1.2264
-3.3652
2.0526
-2.8652
-4.3652
2.994
-3.3652
-4.8652
-4.3652
4.6053
-4.8652
5.131
-5.8652
-4.3652
6.1282
-6.3652
6.3652
5.5146
-5.8652
-2.0475
0.0283
-0.7254
0.9299
0.5944
-2.7576
-3.4478
-2.5396
-2.4414
-1.5701
0.8644
1.6593
-2.2452
-4.6752
3.1679
-3.0552
-5.4852
4.4794
5.1813
-6.1752
-3.7452
6.529
-6.9852
6.9389
5.4682
-6.1752
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
846
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB8004000000000000000000000000001624000003C400000058000000001FC00001E04084000000C2CE5DE06BE8493081442AA03BD77D470C28C2435B22018D821BE7CD80E66F2C4F5BB973928E4C611D8E9879891C20EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-(3-pyridyl)phenyl]methyl]-1,2,5-thiadiazepan-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-3-methyl-1,1-dioxo-2-[[4-(3-pyridinyl)phenyl]methyl]-1,2,5-thiadiazepan-4-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-pyridin-3-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-3-methyl-1,1-bis(oxidanylidene)-2-[(4-pyridin-3-ylphenyl)methyl]-1,2,5-thiadiazepan-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-[[1-(2-furfuryl)triazol-4-yl]methyl]-1,1-diketo-3-methyl-2-[4-(3-pyridyl)benzyl]-1,2,5-thiadiazepan-4-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H26N6O4S/c1-19-25(32)29(16-23-17-30(28-27-23)18-24-5-3-12-35-24)11-13-36(33,34)31(19)15-20-6-8-21(9-7-20)22-4-2-10-26-14-22/h2-10,12,14,17,19H,11,13,15-16,18H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CSPBVHNNQJRZQF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
506.173624
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H26N6O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
506.57674
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CN=CC=C3)CC4=CN(N=N4)CC5=CC=CO5
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CN=CC=C3)CC4=CN(N=N4)CC5=CC=CO5
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
123
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
506.173624
36
1
0
1
0
0
0
0
1
2