4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide

C20H28N4OS — CID 39082778

IUPAC4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
SMILESCn1ccnc1SCc1ccc(C(=O)NCCCCN2CCCC2)cc1
InChIInChI=1S/C20H28N4OS/c1-23-15-11-22-20(23)26-16-17-6-8-18(9-7-17)19(25)21-10-2-3-12-24-13-4-5-14-24/h6-9,11,15H,2-5,10,12-14,16H2,1H3,(H,21,25)
InChIKeyKIDVBVFFCCYTEI-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.32
Rot. Bonds9

About 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide

4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide (PubChem CID 39082778) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
PubChem CID39082778
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide
SMILESCn1ccnc1SCc1ccc(C(=O)NCCCCN2CCCC2)cc1
InChIInChI=1S/C20H28N4OS/c1-23-15-11-22-20(23)26-16-17-6-8-18(9-7-17)19(25)21-10-2-3-12-24-13-4-5-14-24/h6-9,11,15H,2-5,10,12-14,16H2,1H3,(H,21,25)
InChIKeyKIDVBVFFCCYTEI-UHFFFAOYSA-N
XLogP3.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
CID 39082781
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292
1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
CID 141130542
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 39082665
4-(dimethylamino)-N-(4-piperidin-1-ylbutyl)benzamide
CID 110444431
N-(3-methoxypropyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 134060055
N-(4-piperidin-1-ylbutyl)-4-pyrrol-1-ylbenzamide
CID 110440991
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
2-cyclopentyl-2-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]acetic acid
CID 20711595
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39969915
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-phenoxybutyl)benzamide
CID 16599392

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide?
The IUPAC name of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide (CID 39082778) is 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide is Cn1ccnc1SCc1ccc(C(=O)NCCCCN2CCCC2)cc1.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide?
The InChIKey is KIDVBVFFCCYTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-23-15-11-22-20(23)26-16-17-6-8-18(9-7-17)19(25)21-10-2-3-12-24-13-4-5-14-24/h6-9,11,15H,2-5,10,12-14,16H2,1H3,(H,21,25).
What are the key properties of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide?
4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide has a molecular weight of 372.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(4-pyrrolidin-1-ylbutyl)benzamide is sourced from PubChem (CID 39082778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).