46861531
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5.9237
10.5493
6.6353
10.1921
6.2781
4.6783
5.2619
4.6783
11.8385
12.6762
12.3846
13.2223
10.86
9.2136
8.5458
8.903
7.2566
7.5673
7.9244
5.6103
5.9674
4.9889
5.9209
3.732
3.732
6.8725
5.3345
2.866
2.866
2
6.8742
2
11.7244
12.3376
13.1956
12.7231
11.8652
13.7417
13.5609
10.3847
8.7384
9.317
7.1532
7.7318
5.0633
5.2277
4.9684
4.3751
7.3735
2.866
4.7145
2.866
1.4631
7.3765
1.4631
3.6124
-0.5704
-1.3953
1.1244
0.2996
-1.8077
-2.6124
-3.4172
0.5864
0.0403
1.4241
0.878
0.3801
0.9182
1.6625
-0.0323
0.5058
1.4563
-0.2385
1.0439
-0.651
-0.8572
1.9944
-2.1124
-3.1124
2.3018
2.8044
-1.6124
-3.6124
-2.1124
3.3018
-3.1124
-0.0231
-0.4791
-0.2983
1.9435
1.7627
0.5394
1.3974
1.7138
2.2518
-0.4938
1.9178
-0.8278
1.3359
0.556
-0.2375
-0.7698
1.9365
-0.9924
2.8055
-4.2324
-1.8024
3.6653
-3.4224
8
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1
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8
14
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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
667
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
00000371E07BB00040000000000000000000000060016240000030600000000000005801FC00001E04180000000D08C5DE04B0C1B3C80008AE0325725400830484219A1058D839B874980860B2E091B1942008609600E8C8071800000800008000000000200001000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclobutanecarboxamide
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]cyclobutanecarboxamide
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]cyclobutanecarboxamide
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]cyclobutanecarboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]cyclobutanecarboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C24H23N5O2S/c30-23(15-29-22-7-2-1-6-21(22)26-27-29)28(14-17-12-13-32-16-17)20-10-8-19(9-11-20)25-24(31)18-4-3-5-18/h1-2,6-13,16,18H,3-5,14-15H2,(H,25,31)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ALKYXNDYUAXIMO-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
445.157246
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C24H23N5O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
445.53672
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC(C1)C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1CC(C1)C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4
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
445.157246
32
0
0
0
0
0
0
0
1
3