69737518
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5.5851
9.5175
2
13.3585
10.1099
3.7057
13.0997
12.6219
11.8787
14.4986
11.0496
14.7574
11.3253
9.3439
8.4042
8.2305
7.6382
7.2909
6.6985
6.5248
4.8191
3.8794
4.9927
3.1133
4.2267
3.287
2.766
2.5924
12.8797
12.9397
12.0088
11.4728
12.2953
14.3037
15.0926
10.9741
15.3514
14.9524
11.3202
10.711
10.0023
8.7055
7.7458
7.1832
6.2235
5.5753
2.5307
4.3343
4.1807
2.812
1.9818
2.4847
3.203
-0.6557
1.6972
-1.039
1.684
0.0696
-1.3398
0.7181
2.6666
-0.1476
0.2092
0.4116
1.1752
1.3728
0.7124
0.3703
-0.6145
1.0131
-0.9565
0.6711
-0.3137
-0.0129
-0.355
0.9719
0.2878
1.6147
1.2726
-1.6818
-2.6666
-0.103
3.199
2.7586
-0.6163
-0.6067
-0.3793
0.0315
-0.2038
0.9974
1.7637
1.9928
1.4566
-0.541
-1.013
1.6237
-1.5671
1.0696
1.1839
0.0758
2.2252
-1.7383
1.6712
-2.5589
-3.2772
-2.7743
5
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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
564
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B30004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871888008E10000000000001002000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(2-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(2-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(2-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H25N3O2S/c1-15(26)23-20-4-2-3-5-21(20)28-19-8-6-17(7-9-19)22(27)24-18-12-16-10-11-25(13-16)14-18/h2-9,16,18H,10-14H2,1H3,(H,23,26)(H,24,27)/t16-,18-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OKRSFANOCALLLB-SJLPKXTDSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.166748
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H25N3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.5178
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C4)C3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CCN(C4)C3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
395.166748
28
2
2
0
0
0
0
0
1
6