N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C17H22N2O3S — CID 53497874

IUPACN-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCCN(CC1CCOC1)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C17H22N2O3S/c1-2-19(10-12-5-7-22-11-12)17(21)13-3-4-15-14(9-13)18-16(20)6-8-23-15/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,18,20)
InChIKeyOOFUVDGQRSGULV-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.62
Rot. Bonds4

About N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 53497874) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID53497874
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCCN(CC1CCOC1)C(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C17H22N2O3S/c1-2-19(10-12-5-7-22-11-12)17(21)13-3-4-15-14(9-13)18-16(20)6-8-23-15/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,18,20)
InChIKeyOOFUVDGQRSGULV-UHFFFAOYSA-N
XLogP2.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56511302
N,N-diethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 20967217
N-[[4-(dimethylamino)phenyl]methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 55360894
3-bromo-N-ethyl-4-fluoro-N-(oxolan-3-ylmethyl)benzamide
CID 103707104
3-amino-4-(dimethylamino)-N-ethyl-N-(oxolan-3-ylmethyl)benzamide
CID 61114252
3-amino-N-ethyl-4-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 61115387
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
N-ethyl-N-[[(3R)-oxolan-3-yl]methyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 94800494
4-(dimethylsulfamoyl)-N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 94805874
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 31151011
N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94797422
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-N-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17494059

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 53497874) is N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is CCN(CC1CCOC1)C(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is OOFUVDGQRSGULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-2-19(10-12-5-7-22-11-12)17(21)13-3-4-15-14(9-13)18-16(20)6-8-23-15/h3-4,9,12H,2,5-8,10-11H2,1H3,(H,18,20).
What are the key properties of N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 334.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-oxo-N-(oxolan-3-ylmethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 53497874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).