N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C20H21N3O3S — CID 8967126

IUPACN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C20H21N3O3S/c1-21-19(25)14-5-3-13(4-6-14)12-23(2)20(26)15-7-8-17-16(11-15)22-18(24)9-10-27-17/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyLVUOURYXRCRALT-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.75
Rot. Bonds4

About N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 8967126) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID8967126
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C20H21N3O3S/c1-21-19(25)14-5-3-13(4-6-14)12-23(2)20(26)15-7-8-17-16(11-15)22-18(24)9-10-27-17/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyLVUOURYXRCRALT-UHFFFAOYSA-N
XLogP2.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide with MolForge

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Related Compounds

3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56511302
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 31151011
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 39858086
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848699
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848701
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27822829
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 8967126) is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is CNC(=O)c1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is LVUOURYXRCRALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-21-19(25)14-5-3-13(4-6-14)12-23(2)20(26)15-7-8-17-16(11-15)22-18(24)9-10-27-17/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 8967126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).