N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide

C20H28N2OS — CID 110260056

IUPACN-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCN1CCCCCC1Cc1c(C(=O)NC)sc2ccccc12
InChIInChI=1S/C20H28N2OS/c1-3-12-22-13-8-4-5-9-15(22)14-17-16-10-6-7-11-18(16)24-19(17)20(23)21-2/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,23)
InChIKeyLWCQMVSOJBQFRD-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.46
Rot. Bonds5

About N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide

N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110260056) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110260056
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC NameN-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCN1CCCCCC1Cc1c(C(=O)NC)sc2ccccc12
InChIInChI=1S/C20H28N2OS/c1-3-12-22-13-8-4-5-9-15(22)14-17-16-10-6-7-11-18(16)24-19(17)20(23)21-2/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,23)
InChIKeyLWCQMVSOJBQFRD-UHFFFAOYSA-N
XLogP4.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 110260056) is N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide is CCCN1CCCCCC1Cc1c(C(=O)NC)sc2ccccc12.
What is the InChIKey of N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LWCQMVSOJBQFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-3-12-22-13-8-4-5-9-15(22)14-17-16-10-6-7-11-18(16)24-19(17)20(23)21-2/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,23).
What are the key properties of N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide?
N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 344.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(1-propylazepan-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110260056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).