69736748
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6.7699
10.7023
2.5924
14.5433
11.2947
3.7057
14.2845
13.8067
13.0635
15.6834
12.2344
15.9422
12.5101
10.5287
9.589
8.823
9.4153
7.8833
8.4756
7.7096
6.0039
5.0642
6.1775
4.4718
4.2981
5.4115
2.766
2
14.0645
14.1245
13.1935
12.6576
13.4801
15.4885
16.2774
12.1589
16.5362
16.1372
12.505
11.8957
11.1871
8.9306
9.8903
7.4083
8.368
4.9565
6.7601
3.7155
5.5191
3.8134
2.3985
1.525
1.6015
-1.5108
0.8421
-0.2665
0.8289
-0.7855
1.0604
-0.137
1.8115
-1.0027
-0.6458
-0.4435
0.3201
0.5178
-0.1427
-0.4847
0.1581
-1.4695
-0.1839
-1.8115
-1.1688
-0.868
-1.21
0.1168
0.4176
-0.5672
0.7596
0.7184
1.3611
-0.958
2.3439
1.9035
-1.4714
-1.4618
-1.2344
-0.8236
-1.0588
0.1423
0.9087
1.1378
0.6016
-1.3961
0.7687
-1.868
0.2146
-2.4221
-1.8206
0.3289
-0.7793
1.3702
1.671
1.8361
1.7597
0.8862
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
556
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
00000371E07B30004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A100888990864C8086032E09591942108609600E8C9871888008E10040000000000002008000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-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-[(4-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-(4-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-(4-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-[(4-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)23-18-4-8-21(9-5-18)28-20-6-2-17(3-7-20)22(27)24-19-12-16-10-11-25(13-16)14-19/h2-9,16,19H,10-14H2,1H3,(H,23,26)(H,24,27)/t16-,19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XIUFIYVIIGYSOQ-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=C(C=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=C(C=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