N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride

C16H23ClN2OS — CID 119404536

IUPACN-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
SMILESCl.NC1(CNC(=O)C2CSc3ccccc32)CCCCC1
InChIInChI=1S/C16H22N2OS.ClH/c17-16(8-4-1-5-9-16)11-18-15(19)13-10-20-14-7-3-2-6-12(13)14;/h2-3,6-7,13H,1,4-5,8-11,17H2,(H,18,19);1H
InChIKeyIAMBBLPJHJCLCE-UHFFFAOYSA-N
MW326.89 g/mol
LogP3.08
Rot. Bonds3

About N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride

N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride (PubChem CID 119404536) has the molecular formula C16H23ClN2OS and a molecular weight of 326.89 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
PubChem CID119404536
Molecular FormulaC16H23ClN2OS
Molecular Weight326.89 g/mol
Exact Mass326.12
IUPAC NameN-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
SMILESCl.NC1(CNC(=O)C2CSc3ccccc32)CCCCC1
InChIInChI=1S/C16H22N2OS.ClH/c17-16(8-4-1-5-9-16)11-18-15(19)13-10-20-14-7-3-2-6-12(13)14;/h2-3,6-7,13H,1,4-5,8-11,17H2,(H,18,19);1H
InChIKeyIAMBBLPJHJCLCE-UHFFFAOYSA-N
XLogP3.08
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-hydroxycycloheptyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993929
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 115362476
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
N-[[2-(aminomethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211716
N-(4-bromobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845938
1-(2,3-dihydro-1-benzothiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 79213970
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 119404407
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119994996
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
N-[1-(chloromethyl)cyclopentyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114300470
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
N-[(1-aminocyclohexyl)methyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994997

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride (CID 119404536) is N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride is Cl.NC1(CNC(=O)C2CSc3ccccc32)CCCCC1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride?
The InChIKey is IAMBBLPJHJCLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS.ClH/c17-16(8-4-1-5-9-16)11-18-15(19)13-10-20-14-7-3-2-6-12(13)14;/h2-3,6-7,13H,1,4-5,8-11,17H2,(H,18,19);1H.
What are the key properties of N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride?
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 119404536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).