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2
8.4268
9.2928
14.5692
14.5692
9.2928
10.1588
7.5608
6.6472
7.4562
6.4781
8.4268
7.5132
8.3223
6.8441
7.3441
9.2928
10.1588
11.0249
9.2928
11.8909
8.4268
12.7569
11.8909
13.6229
13.6229
12.7569
15.1528
5.9781
4.9836
4.5768
4.3958
3.5823
3.4013
2.9945
8.9468
7.8232
7.0116
8.3871
8.9423
6.4292
6.3425
6.7777
7.5357
9.8298
10.3709
10.7694
11.4234
10.6263
8.0283
8.8253
12.7569
11.354
12.7569
15.6136
15.6136
4.9413
4.648
3.3301
3.0368
1.6683
0.25
2.75
1.5547
-0.0547
-1.25
1.25
1.75
1.3433
2.7445
2.9524
-1.75
-1.3433
-2.7445
-2.0864
-2.9524
-0.25
0.25
1.75
1.75
1.25
1.25
1.75
0.25
1.25
0.25
-0.25
0.75
2.0864
1.9819
1.0683
2.7909
0.9638
2.6864
1.7728
-2.0877
-0.8063
-0.9788
-3.3611
-2.7445
-1.6257
-2.4508
-3.2046
-3.5421
-1.56
-0.3326
0.3577
2.225
2.225
0.7751
0.7751
2.37
-0.06
-0.87
0.3353
1.1647
0.5667
3.3573
0.3974
3.188
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
733
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB9000000000000000000000000000001E244000030600000000000004801D000001F00180000000C2CC19B0F311E87C00400AA022372300092080220A0001C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxo-ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-2-tetrazolyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxidanylidene-ethyl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[2-(cyclopentylamino)-2-keto-ethyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-piperonyl-acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H25FN6O4/c25-18-8-6-17(7-9-18)24-27-29-31(28-24)14-23(33)30(13-22(32)26-19-3-1-2-4-19)12-16-5-10-20-21(11-16)35-15-34-20/h5-11,19H,1-4,12-15H2,(H,26,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YBGZNCJMSNWFNV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
480.192132
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H25FN6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
480.491503
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCC(C1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC=C(C=C5)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCC(C1)NC(=O)CN(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=CC=C(C=C5)F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
480.192132
35
0
0
0
0
0
0
0
1
2