46861529
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5.9237
10.5493
6.6353
6.2781
10.1921
4.6783
5.2619
4.6783
11.8385
10.86
12.817
12.0447
11.6323
7.2566
5.6103
9.2136
4.9889
5.9674
7.9244
7.5673
8.903
8.5458
5.9209
3.732
3.732
6.8725
2.866
5.3345
2.866
2
6.8742
2
12.9448
12.2389
13.4237
12.6891
11.438
12.1725
12.6514
11.5044
11.0256
5.0633
5.2277
10.3847
4.9684
4.3751
7.7318
7.1532
9.317
8.7384
7.3735
2.866
4.7145
2.866
1.4631
7.3765
1.4631
3.6124
-0.5704
-1.3953
0.2996
1.1244
-1.8077
-2.6124
-3.4172
0.5864
0.3801
0.7926
-0.3921
1.5649
0.5058
1.0439
0.9182
-0.8572
-0.651
-0.2385
1.4563
-0.0323
1.6625
1.9944
-2.1124
-3.1124
2.3018
-1.6124
2.8044
-3.6124
-2.1124
3.3018
-3.1124
0.1859
1.6927
0.9204
1.3993
-0.52
-0.9988
-0.2643
2.1715
1.437
1.3359
0.556
1.7138
-0.2375
-0.7698
-0.8278
1.9178
-0.4938
2.2518
1.9365
-0.9924
2.8055
-4.2324
-1.8024
3.6653
-3.4224
8
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1
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0
Compound
Canonicalized
5
2010.08.11
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
661
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB00040000000000000000000000000016240000030600000000000005801FC00001E04180000000E08C5DE04B2C1B3C80008AE0325725400830484219A1058D839B874980860A2E091B1942008609600E8C8071000000800008000000000200001000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]-2,2-dimethyl-propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethyl)amino]phenyl]-2,2-dimethylpropanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethylpropanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]-2,2-dimethyl-propanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]-2,2-dimethyl-propionamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C24H25N5O2S/c1-24(2,3)23(31)25-18-8-10-19(11-9-18)28(14-17-12-13-32-16-17)22(30)15-29-21-7-5-4-6-20(21)26-27-29/h4-13,16H,14-15H2,1-3H3,(H,25,31)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
TVLQALFGTUDNSX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
447.172896
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C24H25N5O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
447.5526
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C)C(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)(C)C(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
108
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
447.172896
32
0
0
0
0
0
0
0
1
2