67927918
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255
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4.666
8.1923
4.666
3.8
9.0641
4.666
3.8
5.5321
3.8
5.5321
2.934
4.666
5.5321
3.8
6.426
2.9061
7.3321
6.426
4.666
2.934
2.9061
7.3321
2
8.1962
2
10.7961
9.9282
11.6602
10.8
5.203
3.1894
3.588
5.8421
6.069
5.2221
2.3234
2.7219
4.8781
5.2766
6.4188
2.9132
6.4188
3.554
5.286
4.666
4.046
2.934
2.314
2.9132
7.8678
1.4643
1.4643
10.7938
10.3249
9.5278
9.0665
10.18
10.8024
11.42
11.9723
12.196
11.3482
-2.9827
0.0415
-0.9827
1.5173
-1.4552
0.0173
0.5173
-1.4827
-1.4827
0.5173
2.0173
2.0173
-2.4827
-2.4827
-0.948
-0.948
-1.4619
-3.0173
3.0173
3.0173
-3.0173
-2.5035
-1.4619
-0.9585
-2.5035
-1.4485
-0.9518
-0.9452
-2.4485
-0.2927
0.625
-0.0653
-0.0196
0.8273
1.0543
2.125
1.4347
1.4347
2.125
-0.328
-0.328
-3.6373
3.0173
3.0173
3.6373
3.0173
3.6373
3.0173
-3.6373
-2.8156
-1.1498
-2.8156
-0.8285
-0.4754
-0.4784
-2.0752
-2.4509
-3.0685
-2.4461
-1.4809
-0.6331
-0.4094
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
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B20004000000000000000000000000000000000003C6080000000000000B14000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086072E09591942108609600E8C9871C88008E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(1R)-2-(diethylamino)-1-methyl-ethyl]-N-isobutyl-phenothiazine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(2R)-1-(diethylamino)propan-2-yl]-N-(2-methylpropyl)-2-phenothiazinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(2R)-1-(diethylamino)propan-2-yl]-N-(2-methylpropyl)phenothiazine-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(2R)-1-(diethylamino)propan-2-yl]-N-(2-methylpropyl)phenothiazine-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(1R)-2-(diethylamino)-1-methyl-ethyl]-N-isobutyl-phenothiazine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H33N3OS/c1-6-26(7-2)16-18(5)27-20-10-8-9-11-22(20)29-23-13-12-19(14-21(23)27)24(28)25-15-17(3)4/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,25,28)/t18-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DJRAPMWOXRSLBJ-GOSISDBHSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
411.234434
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H33N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
411.60332
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)C[C@@H](C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCC(C)C
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
411.234434
29
1
1
0
0
0
0
0
1
2