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

C17H22N2O2S — CID 122151809

IUPACN-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CCCN1CCCO)c1csc2ccccc12
InChIInChI=1S/C17H22N2O2S/c20-10-4-9-19-8-3-5-13(19)11-18-17(21)15-12-22-16-7-2-1-6-14(15)16/h1-2,6-7,12-13,20H,3-5,8-11H2,(H,18,21)
InChIKeyJHLHMRYSKWLHTH-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.48
Rot. Bonds6

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

N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide (PubChem CID 122151809) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
PubChem CID122151809
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NCC1CCCN1CCCO)c1csc2ccccc12
InChIInChI=1S/C17H22N2O2S/c20-10-4-9-19-8-3-5-13(19)11-18-17(21)15-12-22-16-7-2-1-6-14(15)16/h1-2,6-7,12-13,20H,3-5,8-11H2,(H,18,21)
InChIKeyJHLHMRYSKWLHTH-UHFFFAOYSA-N
XLogP2.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-7-carboxamide
CID 139013451
N-[[(2S)-1-pyridazin-3-ylpyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
CID 124885406
N-[[1-(1,2-thiazol-5-ylmethyl)azetidin-2-yl]methyl]-1-benzothiophene-3-carboxamide
CID 154794127
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 19008809
N-(1-methylpiperidin-4-yl)-1-benzothiophene-3-carboxamide
CID 25236399
1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636244
4-bromo-N-[(1-butylpyrrolidin-2-yl)methyl]-1-methoxynaphthalene-2-carboxamide;hydrochloride
CID 18983061
N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]-1-benzothiophene-3-carboxamide
CID 122152007
N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]-1-benzothiophene-3-carboxamide
CID 24871627
N-(3-aminocyclopentyl)-1-benzothiophene-3-carboxamide
CID 115272862
N-(6-chlorohexyl)-1-benzothiophene-3-carboxamide
CID 114008448
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 71304903

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide (CID 122151809) is N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide is O=C(NCC1CCCN1CCCO)c1csc2ccccc12.
What is the InChIKey of N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide?
The InChIKey is JHLHMRYSKWLHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-10-4-9-19-8-3-5-13(19)11-18-17(21)15-12-22-16-7-2-1-6-14(15)16/h1-2,6-7,12-13,20H,3-5,8-11H2,(H,18,21).
What are the key properties of N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide?
N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-hydroxypropyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 122151809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).