69736205
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7.1172
11.0496
3.1133
14.8906
11.642
3.7057
14.6318
14.154
13.4108
16.0307
12.5817
16.2895
12.8574
10.876
9.9363
9.7626
9.1702
8.823
8.2305
8.0569
6.3512
5.4115
6.5248
4.6454
5.7588
4.8191
2.9397
2
14.4118
14.4718
13.5408
13.0049
13.8274
15.8358
16.6247
12.1283
16.8835
16.4845
12.8523
12.243
11.5344
10.2376
9.2779
8.7153
7.7556
5.3038
7.1074
5.8664
4.3441
3.5981
1.788
1.4174
2.212
-1.5108
0.8421
0.7184
0.8289
-0.7855
-0.9092
-0.137
1.8115
-1.0027
-0.6458
-0.4435
0.3201
0.5178
-0.1427
-0.4847
-1.4695
0.1581
-1.8115
-0.1839
-1.1688
-0.868
-1.21
0.1168
-0.5672
0.7596
0.4176
-0.2665
-0.6085
-0.958
2.3439
1.9035
-1.4714
-1.4618
-1.2344
-0.8236
-0.0206
0.1423
0.9087
1.1378
0.6016
-1.3961
-1.868
0.7687
-2.4221
0.2146
-1.8206
0.3289
1.3702
0.8161
-1.5198
-0.0259
-0.8205
-1.1911
5
5
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
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
00000371E07B30004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A100888990864C8086032E0959194210C609600E8C9871888008E10000000200000002000000040000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(3-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-[(3-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-(3-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-(3-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-[(3-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)23-18-3-2-4-21(12-18)28-20-7-5-17(6-8-20)22(27)24-19-11-16-9-10-25(13-16)14-19/h2-8,12,16,19H,9-11,13-14H2,1H3,(H,23,26)(H,24,27)/t16-,19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
RWLCNJMWWOHIBK-VQIMIIECSA-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=C1)SC2=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=C1)SC2=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