46861533
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5.9237
6.6353
10.5493
6.2781
4.6783
10.1921
5.2619
4.6783
5.6103
7.2566
4.9889
5.9674
5.9209
3.732
7.9244
7.5673
9.2136
11.8385
8.903
8.5458
3.732
10.86
2.866
6.8725
5.3345
12.5063
12.1491
2.866
2
2
6.8742
5.0633
5.2277
4.9684
4.3751
7.7318
7.1532
11.6459
9.317
8.7384
10.3847
2.866
7.3735
4.7145
12.0449
12.7385
12.3417
11.5598
12.9204
12.9678
2.866
1.4631
1.4631
7.3765
3.6124
-1.3953
-0.5704
0.2996
-1.8077
1.1244
-2.6124
-3.4172
1.0439
0.5058
-0.8572
-0.651
1.9944
-2.1124
-0.2385
1.4563
0.9182
0.5864
-0.0323
1.6625
-3.1124
0.3801
-1.6124
2.3018
2.8044
-0.1579
1.5369
-3.6124
-2.1124
-3.1124
3.3018
1.3359
0.556
-0.2375
-0.7698
-0.8278
1.9178
-0.003
-0.4938
2.2518
1.7138
-0.9924
1.9365
2.8055
-0.572
1.3443
2.1262
1.7295
-0.6194
0.2561
-4.2324
-1.8024
-3.4224
3.6653
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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
625
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
00000371E07BB00040000000000000000000000000016240000030600000000000005801FC00001E04180000000D08C5DE04B2C1B3C80008AE0325725400830484219A1058D839B874980860A2E091B1942008609600E8C8071000000800008000000000200001000000000040000000000000
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-methyl-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-methylpropanamide
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-methylpropanamide
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-methyl-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-methyl-propionamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H23N5O2S/c1-16(2)23(30)24-18-7-9-19(10-8-18)27(13-17-11-12-31-15-17)22(29)14-28-21-6-4-3-5-20(21)25-26-28/h3-12,15-16H,13-14H2,1-2H3,(H,24,30)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
LTKZCHKSOAHTRI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
433.157246
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H23N5O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
433.52602
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(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(=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
433.157246
31
0
0
0
0
0
0
0
1
3