1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one

C20H27N3OS — CID 46617564

IUPAC1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one
SMILESCc1ccc(-n2ccnc2SC(C)C(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C20H27N3OS/c1-15-8-9-18(14-16(15)2)23-13-10-21-20(23)25-17(3)19(24)22-11-6-4-5-7-12-22/h8-10,13-14,17H,4-7,11-12H2,1-3H3
InChIKeyKYUBDEJMRZNRLU-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.37
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one

1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one (PubChem CID 46617564) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one
PubChem CID46617564
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one
SMILESCc1ccc(-n2ccnc2SC(C)C(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C20H27N3OS/c1-15-8-9-18(14-16(15)2)23-13-10-21-20(23)25-17(3)19(24)22-11-6-4-5-7-12-22/h8-10,13-14,17H,4-7,11-12H2,1-3H3
InChIKeyKYUBDEJMRZNRLU-UHFFFAOYSA-N
XLogP4.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 46691402
(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 41434180
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
(2R)-2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41424818
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46677194
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 41434187
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 24597538
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46806722
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46677215
1-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 51236326
1-(azepan-1-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 86790582

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one (CID 46617564) is 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one is Cc1ccc(-n2ccnc2SC(C)C(=O)N2CCCCCC2)cc1C.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one?
The InChIKey is KYUBDEJMRZNRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-15-8-9-18(14-16(15)2)23-13-10-21-20(23)25-17(3)19(24)22-11-6-4-5-7-12-22/h8-10,13-14,17H,4-7,11-12H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one?
1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one has a molecular weight of 357.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 46617564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).