67927929
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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
5.5321
3.8
6.426
2.934
7.3321
2.9061
4.666
6.426
11.6602
10.7961
7.3321
2.9061
9.9282
8.1962
2.934
2
2
12.5282
11.6564
5.203
3.1894
3.588
5.8421
6.069
5.2221
6.4188
2.3234
2.7219
2.9132
4.976
5.203
4.356
6.4188
12.196
10.3995
11.1965
7.8678
2.9132
10.3249
9.5278
3.554
2.934
2.314
1.4643
9.0665
1.4643
12.2764
11.654
11.0364
12.2203
13.0663
12.8361
-2.9827
0.0415
-0.9827
1.5173
-1.4552
0.0173
0.5173
-1.4827
-1.4827
0.5173
-2.4827
-2.4827
-0.948
2.0173
-1.4619
-0.948
2.0173
-3.0173
-0.9452
-1.4485
-2.5035
-3.0173
-0.9518
-0.9585
3.0173
-1.4619
-2.5035
-1.4418
0.0548
-0.2927
0.625
-0.0653
-0.0196
0.8273
1.0543
-0.328
2.125
1.4347
-0.328
1.4804
2.3273
2.5543
-3.6373
-0.6331
-1.925
-1.9219
-2.8156
-3.6373
-0.4754
-0.4784
3.0173
3.6373
3.0173
-1.1498
-2.0752
-2.8156
0.0572
0.6748
0.0524
-1.98
-1.7498
-0.9037
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
528
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-[ethyl(methyl)amino]-1-methyl-ethyl]-N-isopentyl-phenothiazine-2-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)-2-phenothiazinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
10-[(1R)-2-[ethyl(methyl)amino]-1-methyl-ethyl]-N-isoamyl-phenothiazine-2-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H33N3OS/c1-6-26(5)16-18(4)27-20-9-7-8-10-22(20)29-23-12-11-19(15-21(23)27)24(28)25-14-13-17(2)3/h7-12,15,17-18H,6,13-14,16H2,1-5H3,(H,25,28)/t18-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QOUSNWOCMAZWFB-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(C)CC(C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(C)C[C@@H](C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)NCCC(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