3573577
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4.6701
2.181
4.6701
3.8611
6.4021
6.4021
6.4021
5.4791
5.1701
5.5361
7.2682
5.5361
7.2682
6.4021
6.4021
5.5361
7.2682
5.5361
7.2682
6.4021
7.2682
8.1342
5.5361
5.5361
3.5823
4.6701
4.1701
2.5878
3.989
2
3.4013
2.4067
4.9255
5.3241
7.4802
7.8788
7.8788
7.4802
5.3241
4.9255
6.1901
5.7916
4.9992
7.8051
4.9992
7.8051
6.9391
8.6711
5.7482
6.1467
4.6056
1.3834
3.6534
2.0423
-2.6198
-4.9496
-0.6198
-4.2076
3.3802
5.3802
-0.6198
-4.2076
-5.1586
3.8802
3.8802
4.8802
4.8802
2.3802
6.3802
1.8802
1.8802
0.8802
0.8802
0.3802
6.8802
7.3802
-1.1198
-2.1198
-5.9676
-3.6198
-5.1586
-5.8631
-6.8812
-6.6721
-7.6902
-7.5857
3.9879
3.2976
3.2976
3.9879
4.7726
5.4628
5.4628
4.7726
6.9628
6.2726
2.1902
2.1902
0.5702
0.5702
-0.9298
7.6902
-2.7024
-2.0121
-6.946
-6.6073
-8.2566
-8.0873
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
4
4
8
8
9
14
14
16
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25
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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
660
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB1004000000000000000000000000001600000003C608000000000000001D000001F04180000000C08C5DA0CB0C083C00448EA1A257250009200006D02101A8821286CD80866B2C0B5999C310864DC01C8E98798C8208E00008000000000000001000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-[4-(4-prop-2-ynyl-1-piperazinyl)phenyl]acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-prop-2-ynylpiperazin-1-yl)phenyl]ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-[4-(4-propargylpiperazino)phenyl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H22FN5O2S/c1-2-11-28-12-14-29(15-13-28)18-9-7-17(8-10-18)25-21(30)16-32-23-27-26-22(31-23)19-5-3-4-6-20(19)24/h1,3-10H,11-16H2,(H,25,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HKBBVLCZPDMWCO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
451.147824
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H22FN5O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
451.516483
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C#CCN1CCN(CC1)C2=CC=C(C=C2)NC(=O)CSC3=NN=C(O3)C4=CC=CC=C4F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C#CCN1CCN(CC1)C2=CC=C(C=C2)NC(=O)CSC3=NN=C(O3)C4=CC=CC=C4F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
99.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
451.147824
32
0
0
0
0
0
0
0
1
3