7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide

C17H18N2OS — CID 70897005

IUPAC7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
SMILESCc1ccc2c(c1)CN(C(=O)Nc1ccccc1)CCS2
InChIInChI=1S/C17H18N2OS/c1-13-7-8-16-14(11-13)12-19(9-10-21-16)17(20)18-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyLNNVFUHJXDEHBG-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.13
Rot. Bonds1

About 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide

7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide (PubChem CID 70897005) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide.

Molecular Properties

Compound Name7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
PubChem CID70897005
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
SMILESCc1ccc2c(c1)CN(C(=O)Nc1ccccc1)CCS2
InChIInChI=1S/C17H18N2OS/c1-13-7-8-16-14(11-13)12-19(9-10-21-16)17(20)18-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyLNNVFUHJXDEHBG-UHFFFAOYSA-N
XLogP4.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The IUPAC name of 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide (CID 70897005) is 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide.
What is the SMILES notation for 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The canonical SMILES for 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide is Cc1ccc2c(c1)CN(C(=O)Nc1ccccc1)CCS2.
What is the InChIKey of 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
The InChIKey is LNNVFUHJXDEHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-7-8-16-14(11-13)12-19(9-10-21-16)17(20)18-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,18,20).
What are the key properties of 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide?
7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide is sourced from PubChem (CID 70897005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).