67922649
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4.666
8.1923
9.0641
4.666
3.8
10.7961
11.2995
11.7961
9.9282
4.666
8.1962
5.5321
3.8
7.3321
3.8
6.426
5.5321
5.5321
3.8
7.3321
6.426
2.9061
2.9061
2.934
4.666
2
2
10.9543
10.8261
11.776
12.3796
11.9014
10.3249
9.5278
9.0665
5.203
3.1894
3.588
6.4188
5.8421
6.069
5.2221
7.8678
6.4188
2.9132
2.9132
3.244
2.397
2.624
4.976
5.203
4.356
1.4643
1.4643
-2.4827
0.5415
-0.9552
-0.4827
2.0173
-0.9485
-1.8126
-0.9446
-0.4518
0.5173
-0.4585
-0.9827
1.0173
-0.9619
-0.9827
-0.448
-1.9827
1.0173
-1.9827
-2.0035
-2.5173
-0.448
-2.5173
2.5173
2.5173
-0.9619
-2.0035
-0.349
-2.213
-2.2093
-1.1544
-0.3337
0.0246
0.0216
-1.5752
0.2073
1.125
0.4347
0.172
0.4804
1.3273
1.5543
-2.3156
-3.1373
0.172
-3.1373
3.0543
2.8273
1.9804
1.9804
2.8273
3.0543
-0.6498
-2.3156
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
524
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B20004000000000000000000018000000000000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(cyclopropylmethyl)-10-[(1R)-2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]-2-phenothiazinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(cyclopropylmethyl)-10-[(2R)-1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(cyclopropylmethyl)-10-[(1R)-2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H27N3OS/c1-15(14-24(2)3)25-18-6-4-5-7-20(18)27-21-11-10-17(12-19(21)25)22(26)23-13-16-8-9-16/h4-7,10-12,15-16H,8-9,13-14H2,1-3H3,(H,23,26)/t15-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
IYNIANOXKQQQJD-OAHLLOKOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.187483
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H27N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.53428
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC4CC4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[C@H](CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC4CC4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
60.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
381.187483
27
1
1
0
0
0
0
0
1
2