69361347
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4.4607
4.4053
4.7713
5.7713
9.0862
5.1722
7.0034
6.1373
8.7291
4.815
3.2152
3.7988
3.2152
10.3754
11.3259
11.1197
9.3969
7.7506
7.0827
7.4399
5.7935
6.1042
6.4614
4.1472
4.5044
3.5259
4.4579
2.269
2.269
5.4094
3.8715
1.403
1.403
5.4112
0.5369
0.5369
5.2713
6.1373
10.0949
11.2386
11.9456
11.695
10.7921
8.9217
7.2753
7.854
5.6901
6.2688
3.6003
3.7646
3.5053
2.912
5.9104
3.2515
1.403
1.403
5.9134
0
0
7.5403
7.8448
10.2626
11.6286
9.8966
3.662
2.8372
10.7626
12.2626
5.3569
4.532
2.4247
1.62
0.8153
4.8188
4.5081
5.4866
4.6126
5.1506
5.895
4.2001
4.7382
5.6887
3.9939
5.2763
3.5815
3.3752
6.2268
2.12
1.12
6.5342
7.0368
2.62
0.62
7.5342
2.12
1.12
10.7626
11.2626
5.3717
3.8943
4.5287
5.7179
6.013
5.9462
6.4843
3.7387
6.1502
3.4046
5.5683
4.7884
3.9949
3.4626
6.1689
7.0379
3.24
0
7.8977
2.43
0.81
11.0726
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
735
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB98040000000000000000000180000016240000030600000000000005801FC00001F04180800000D08C5DE14B0C9B3C80208AE0325F25C00830484219A1058D839B874980860B2E091B1942008609600E8C8071000000800008000000000200001000000000040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[[2-(1-benzotriazolyl)-1-oxoethyl]-(3-thiophenylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-tris(fluoranyl)ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thenyl)amino]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H21N5O2S.C2HF3O2/c29-22(14-28-21-4-2-1-3-20(21)25-26-28)27(13-16-11-12-31-15-16)19-9-7-18(8-10-19)24-23(30)17-5-6-17;3-2(4,5)1(6)7/h1-4,7-12,15,17H,5-6,13-14H2,(H,24,30);(H,6,7)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SKAOWMYVSAACTE-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
545.13446
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H22F3N5O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
545.53349
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4.C(=O)(C(F)(F)F)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CC1C(=O)NC2=CC=C(C=C2)N(CC3=CSC=C3)C(=O)CN4C5=CC=CC=C5N=N4.C(=O)(C(F)(F)F)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
545.13446
38
0
0
0
0
0
0
0
2
3