3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide

C19H26N2OS — CID 66509698

IUPAC3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1sc2ccccc2c1CC1CCCCCN1
InChIInChI=1S/C19H26N2OS/c1-13(2)21-19(22)18-16(12-14-8-4-3-7-11-20-14)15-9-5-6-10-17(15)23-18/h5-6,9-10,13-14,20H,3-4,7-8,11-12H2,1-2H3,(H,21,22)
InChIKeyKOASFUDFEFWKPR-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.11
Rot. Bonds4

About 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 66509698) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID66509698
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1sc2ccccc2c1CC1CCCCCN1
InChIInChI=1S/C19H26N2OS/c1-13(2)21-19(22)18-16(12-14-8-4-3-7-11-20-14)15-9-5-6-10-17(15)23-18/h5-6,9-10,13-14,20H,3-4,7-8,11-12H2,1-2H3,(H,21,22)
InChIKeyKOASFUDFEFWKPR-UHFFFAOYSA-N
XLogP4.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110085503
3-[[(2R)-azepan-2-yl]methyl]-N-(2-hydroxyethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 124966955
3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 66509293
N-cyclohexyl-3-propyl-1-benzothiophene-2-carboxamide
CID 110497075
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 119974414
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine
CID 116987263
1-(azepan-2-yl)-N-phenylmethoxypropan-2-amine
CID 82710017
3-(cyclopentylmethoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 66323152
2-(piperidin-2-ylmethyl)-3,6-di(propan-2-yl)phenol
CID 117441122
2-phenyl-N-(piperidin-2-ylmethyl)propanamide
CID 114028770
N-[1-(azepan-2-yl)propan-2-yl]naphthalen-1-amine
CID 79540649

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 66509698) is 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1sc2ccccc2c1CC1CCCCCN1.
What is the InChIKey of 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is KOASFUDFEFWKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-13(2)21-19(22)18-16(12-14-8-4-3-7-11-20-14)15-9-5-6-10-17(15)23-18/h5-6,9-10,13-14,20H,3-4,7-8,11-12H2,1-2H3,(H,21,22).
What are the key properties of 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 330.50 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-ylmethyl)-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66509698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).