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12.4202
15.8494
3.732
8.9282
4.5981
5.4641
8.0622
12.4202
7.1962
6.3301
7.1962
6.3301
5.4641
8.9282
4.5981
9.7942
11.5263
13.3263
10.6603
11.5263
12.4087
13.3263
9.7942
10.6603
13.2688
2.866
13.2573
14.1406
2
14.1175
15.0008
14.9892
7.7331
6.7287
5.9316
7.4082
7.8067
5.252
4.8535
5.9316
6.7287
8.0622
13.5353
13.9371
10.6603
11.7994
12.1899
13.9371
13.5353
9.2573
10.6603
2.4675
3.2646
12.7168
14.1478
2.31
1.4631
1.69
14.1103
15.5413
2.5546
-2.5546
-0.4801
-0.4801
-1.9801
-0.4801
1.0199
0.4853
0.5199
1.0199
-0.4801
-0.9801
0.5199
0.5199
-0.9801
1.0199
1.0199
0.9991
0.5199
2.0199
-0.5147
2.0407
2.0199
2.5199
-1.0246
-0.9801
-2.0246
-0.5347
-0.4801
-2.5346
-1.0447
-2.0446
0.2099
1.4949
1.4949
-1.0627
-0.3724
1.1025
0.4123
-1.455
-1.455
1.6399
0.4154
1.1052
-0.1001
-0.4
-1.0948
1.9346
2.6244
2.3299
3.1399
-1.455
-1.455
-2.3284
0.0853
0.0569
-0.1701
-1.017
-3.1545
-0.7409
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
638
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B31004000000000000000000000000000000000003C7881000000000000B14000001F04100000000C28E5D80EB2C983C00408880225525800820000250A1008889D0864C8082032E0D5918C2108609600E8C9871C88008E10000040000001002000008000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-[[4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-yl]carbonylamino]piperidine-1-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[[4-(4-fluorobenzyl)-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]piperidine-1-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C24H28FN3O3S/c1-2-31-24(30)27-11-9-20(10-12-27)26-23(29)18-5-8-22-21(15-18)28(13-14-32-22)16-17-3-6-19(25)7-4-17/h3-8,15,20H,2,9-14,16H2,1H3,(H,26,29)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
BWDIIPBAILAAOX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.183541
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C24H28FN3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.560823
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)N1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SCCN3CC4=CC=C(C=C4)F
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
87.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.183541
32
0
0
0
0
0
0
0
1
2