1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one

C19H23ClN2O2S — CID 42918633

IUPAC1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one
SMILESCc1nc(SC(C)C(=O)c2ccc(Cl)cc2)n(CC2CCCO2)c1C
InChIInChI=1S/C19H23ClN2O2S/c1-12-13(2)22(11-17-5-4-10-24-17)19(21-12)25-14(3)18(23)15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-11H2,1-3H3
InChIKeyHLNNMTOJOPSXPO-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.70
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one

1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one (PubChem CID 42918633) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one
PubChem CID42918633
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one
SMILESCc1nc(SC(C)C(=O)c2ccc(Cl)cc2)n(CC2CCCO2)c1C
InChIInChI=1S/C19H23ClN2O2S/c1-12-13(2)22(11-17-5-4-10-24-17)19(21-12)25-14(3)18(23)15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-11H2,1-3H3
InChIKeyHLNNMTOJOPSXPO-UHFFFAOYSA-N
XLogP4.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(3-fluorophenyl)propanamide
CID 27978276
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869090
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869088
(2R)-2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 40744913
(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41214700
2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 46812725
2-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41156870
2-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41156873
(2R)-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7739417
2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-(2-methoxyphenyl)ethanone
CID 25348283
1-(4-bromophenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17426202
(2R)-N-carbamoyl-2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7739407

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one (CID 42918633) is 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one is Cc1nc(SC(C)C(=O)c2ccc(Cl)cc2)n(CC2CCCO2)c1C.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one?
The InChIKey is HLNNMTOJOPSXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-12-13(2)22(11-17-5-4-10-24-17)19(21-12)25-14(3)18(23)15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one?
1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one has a molecular weight of 378.93 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 42918633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).