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

C17H18N2O3S — CID 31151011

IUPACN-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)o1
InChIInChI=1S/C17H18N2O3S/c1-11-3-5-13(22-11)10-19(2)17(21)12-4-6-15-14(9-12)18-16(20)7-8-23-15/h3-6,9H,7-8,10H2,1-2H3,(H,18,20)
InChIKeyIXNRHLJWVSVXIK-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.29
Rot. Bonds3

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

N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 31151011) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID31151011
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)o1
InChIInChI=1S/C17H18N2O3S/c1-11-3-5-13(22-11)10-19(2)17(21)12-4-6-15-14(9-12)18-16(20)7-8-23-15/h3-6,9H,7-8,10H2,1-2H3,(H,18,20)
InChIKeyIXNRHLJWVSVXIK-UHFFFAOYSA-N
XLogP3.29
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2450741
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56511302
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121983
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 43514684
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7535670
N-ethyl-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023514
N-[(2-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7965448
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
N-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122071
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848699

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 31151011) is N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is Cc1ccc(CN(C)C(=O)c2ccc3c(c2)NC(=O)CCS3)o1.
What is the InChIKey of N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is IXNRHLJWVSVXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-3-5-13(22-11)10-19(2)17(21)12-4-6-15-14(9-12)18-16(20)7-8-23-15/h3-6,9H,7-8,10H2,1-2H3,(H,18,20).
What are the key properties of N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 31151011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).