(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C18H23N3OS — CID 41434180

IUPAC(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C)cc(-n2ccnc2S[C@@H](C)C(=O)N2CCCC2)c1
InChIInChI=1S/C18H23N3OS/c1-13-10-14(2)12-16(11-13)21-9-6-19-18(21)23-15(3)17(22)20-7-4-5-8-20/h6,9-12,15H,4-5,7-8H2,1-3H3/t15-/m0/s1
InChIKeyNYFAXVVULWDHBY-HNNXBMFYSA-N
MW329.47 g/mol
LogP3.59
Rot. Bonds4

About (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 41434180) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID41434180
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1cc(C)cc(-n2ccnc2S[C@@H](C)C(=O)N2CCCC2)c1
InChIInChI=1S/C18H23N3OS/c1-13-10-14(2)12-16(11-13)21-9-6-19-18(21)23-15(3)17(22)20-7-4-5-8-20/h6,9-12,15H,4-5,7-8H2,1-3H3/t15-/m0/s1
InChIKeyNYFAXVVULWDHBY-HNNXBMFYSA-N
XLogP3.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2R)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 41434187
1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one
CID 46617564
(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N,N-dimethylpropanamide
CID 40654380
ethyl 1-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 46691402
(2R)-2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41424818
1-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 51236326
N-benzyl-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 24558232
(2R)-N-(2,4-difluorophenyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40675180
(2S)-N-(2,4-difluorophenyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40675179
N-cyclopentyl-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46806828
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7562531
(2S)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7257184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 41434180) is (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is Cc1cc(C)cc(-n2ccnc2S[C@@H](C)C(=O)N2CCCC2)c1.
What is the InChIKey of (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NYFAXVVULWDHBY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13-10-14(2)12-16(11-13)21-9-6-19-18(21)23-15(3)17(22)20-7-4-5-8-20/h6,9-12,15H,4-5,7-8H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 329.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 41434180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).