67927893
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255
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4.666
8.1923
3.8
4.666
9.0641
4.609
2.991
3.8
3.3
4.3
4.666
5.5321
5.5321
3.8
5.5321
3.8
6.426
10.7961
2.9061
7.3321
9.9282
6.426
11.6602
10.8
2.9061
7.3321
8.1962
2
2
11.6679
12.5282
4.919
5.1754
2.4246
2.681
3.1894
3.588
4.9065
4.2352
3.3648
2.6936
5.203
5.8421
6.069
5.2221
10.7938
6.4188
2.9132
10.3249
9.5278
12.0569
11.2599
10.189
10.5902
6.4188
7.8678
2.9132
9.0665
1.4643
1.4643
11.36
12.2061
11.9759
12.2203
13.0663
12.8361
-3.0021
0.0221
1.4979
-1.0021
-1.4746
2.0857
2.0857
0.4979
3.0368
3.0368
-0.0021
0.4979
-1.5021
-1.5021
-2.5021
-2.5021
-0.9674
-1.4679
-0.9674
-1.4813
-0.9713
-3.0368
-0.9646
-2.4679
-3.0368
-2.5229
-0.9779
-1.4813
-2.5229
-2.9646
-1.4612
1.5488
2.3379
2.3379
1.5488
0.6056
-0.0847
3.1657
3.6534
3.6534
3.1657
-0.3121
-0.039
0.8079
1.0348
-0.8479
-0.3475
-0.3475
-0.4948
-0.4979
-0.4881
-0.4912
-2.3626
-3.0513
-3.6567
-2.835
-3.6567
-2.0946
-1.1692
-2.835
-3.5027
-3.2725
-2.4264
-1.9994
-1.7692
-0.9231
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
577
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B20004000000000000000000000000001600000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-ethylbutyl)-10-[(1R)-1-methyl-2-pyrrolidin-1-yl-ethyl]phenothiazine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-ethylbutyl)-10-[(2R)-1-(1-pyrrolidinyl)propan-2-yl]-2-phenothiazinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-ethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-ethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-ethylbutyl)-10-[(1R)-1-methyl-2-pyrrolidino-ethyl]phenothiazine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H35N3OS/c1-4-20(5-2)17-27-26(30)21-12-13-25-23(16-21)29(19(3)18-28-14-8-9-15-28)22-10-6-7-11-24(22)31-25/h6-7,10-13,16,19-20H,4-5,8-9,14-15,17-18H2,1-3H3,(H,27,30)/t19-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UQTNLMJCUMIZRJ-LJQANCHMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.250084
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H35N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
437.6406
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(CC)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(C)CN4CCCC4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(CC)CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2[C@H](C)CN4CCCC4
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
437.250084
31
1
1
0
0
0
0
0
1
2