1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide

C17H21F3N2O3S — CID 154770536

IUPAC1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
SMILESO=C(NC1(C(F)(F)F)CCCCC1)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C17H21F3N2O3S/c18-17(19,20)16(8-4-1-5-9-16)21-15(23)22-10-11-26(24,25)14-7-3-2-6-13(14)12-22/h2-3,6-7H,1,4-5,8-12H2,(H,21,23)
InChIKeyDPMKGAMQIAJJJZ-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.25
Rot. Bonds1

About 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide

1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide (PubChem CID 154770536) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
PubChem CID154770536
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC Name1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
SMILESO=C(NC1(C(F)(F)F)CCCCC1)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C17H21F3N2O3S/c18-17(19,20)16(8-4-1-5-9-16)21-15(23)22-10-11-26(24,25)14-7-3-2-6-13(14)12-22/h2-3,6-7H,1,4-5,8-12H2,(H,21,23)
InChIKeyDPMKGAMQIAJJJZ-UHFFFAOYSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide with MolForge

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Related Compounds

1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
CID 71255143
1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
CID 139007576
1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
CID 139007578
(2R)-3-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 124874587
1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone;1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone;formic acid;hydrogen peroxide
CID 159600061
N-[[(1S,5R)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-dihydroisoindole-2-carboxamide
CID 138016722
N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 115616978
3-(1-methylpyrazol-4-yl)-N-[1-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxamide
CID 136564061
(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 126788714
2-[1-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]acetic acid
CID 79851305
(4S)-2-oxo-N-[1-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 95310315
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113214312

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The IUPAC name of 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide (CID 154770536) is 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide is O=C(NC1(C(F)(F)F)CCCCC1)N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The InChIKey is DPMKGAMQIAJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3S/c18-17(19,20)16(8-4-1-5-9-16)21-15(23)22-10-11-26(24,25)14-7-3-2-6-13(14)12-22/h2-3,6-7H,1,4-5,8-12H2,(H,21,23).
What are the key properties of 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide has a molecular weight of 390.43 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide is sourced from PubChem (CID 154770536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).