[(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

C24H25ClN2O2S — CID 127039127

IUPAC[(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc1Cl
InChIInChI=1S/C24H25ClN2O2S/c1-15-6-4-7-18(12-15)23-22(26-16(2)30-23)24(28)27-11-5-8-19(27)13-17-9-10-21(29-3)20(25)14-17/h4,6-7,9-10,12,14,19H,5,8,11,13H2,1-3H3/t19-/m0/s1
InChIKeyIBJBAQDMTLBIEQ-IBGZPJMESA-N
MW441.00 g/mol
LogP5.94
Rot. Bonds5

About [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone

[(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 127039127) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID127039127
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name[(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc1Cl
InChIInChI=1S/C24H25ClN2O2S/c1-15-6-4-7-18(12-15)23-22(26-16(2)30-23)24(28)27-11-5-8-19(27)13-17-9-10-21(29-3)20(25)14-17/h4,6-7,9-10,12,14,19H,5,8,11,13H2,1-3H3/t19-/m0/s1
InChIKeyIBJBAQDMTLBIEQ-IBGZPJMESA-N
XLogP5.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038062
[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038813
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038820
[(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127039128
[(2S)-2-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127039129
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127039134
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-methoxyphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127039135
US9951056, Example 44
CID 117977409
3,5-dichloro-N-[[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]piperidin-2-yl]methyl]-2-methoxybenzamide
CID 10119486
5-[(2-Chloro-6-fluorophenyl)methyl]-7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906220
7-(4-methoxyphenyl)-2-methyl-5-(3-methylbenzyl)thiazolo[4,5-d]pyridazin-4(5H)-one
CID 16906182
(2R)-1-[2-(3-chloro-4-methoxyphenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831603

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 127039127) is [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc1Cl.
What is the InChIKey of [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is IBJBAQDMTLBIEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-15-6-4-7-18(12-15)23-22(26-16(2)30-23)24(28)27-11-5-8-19(27)13-17-9-10-21(29-3)20(25)14-17/h4,6-7,9-10,12,14,19H,5,8,11,13H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 441.00 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 127039127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).