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

C16H22N2OS — CID 119404407

IUPACN-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESNC1(CNC(=O)C2Cc3ccccc3S2)CCCCC1
InChIInChI=1S/C16H22N2OS/c17-16(8-4-1-5-9-16)11-18-15(19)14-10-12-6-2-3-7-13(12)20-14/h2-3,6-7,14H,1,4-5,8-11,17H2,(H,18,19)
InChIKeyKZORHRVBRFAJKK-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.48
Rot. Bonds3

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

N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 119404407) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID119404407
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESNC1(CNC(=O)C2Cc3ccccc3S2)CCCCC1
InChIInChI=1S/C16H22N2OS/c17-16(8-4-1-5-9-16)11-18-15(19)14-10-12-6-2-3-7-13(12)20-14/h2-3,6-7,14H,1,4-5,8-11,17H2,(H,18,19)
InChIKeyKZORHRVBRFAJKK-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 115701247
N-[[1-(chloromethyl)cyclopentyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 115363885
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114751808
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114758545
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
N-propyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931099
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217188
N-(4-aminobutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214512
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119404536
N-[(1-aminocycloheptyl)methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide;hydrochloride
CID 154578163

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 119404407) is N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is NC1(CNC(=O)C2Cc3ccccc3S2)CCCCC1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is KZORHRVBRFAJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c17-16(8-4-1-5-9-16)11-18-15(19)14-10-12-6-2-3-7-13(12)20-14/h2-3,6-7,14H,1,4-5,8-11,17H2,(H,18,19).
What are the key properties of N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[(1-aminocyclohexyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 2.48, 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-2-carboxamide is sourced from PubChem (CID 119404407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).