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

C24H25ClN2O2S — CID 127039128

IUPAC[(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)c1Cl
InChIInChI=1S/C24H25ClN2O2S/c1-15-7-4-9-18(13-15)23-22(26-16(2)30-23)24(28)27-12-6-10-19(27)14-17-8-5-11-20(29-3)21(17)25/h4-5,7-9,11,13,19H,6,10,12,14H2,1-3H3/t19-/m0/s1
InChIKeyYQKQIISGUJTESV-IBGZPJMESA-N
MW441.00 g/mol
LogP5.94
Rot. Bonds5

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

[(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 127039128) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID127039128
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name[(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)c1Cl
InChIInChI=1S/C24H25ClN2O2S/c1-15-7-4-9-18(13-15)23-22(26-16(2)30-23)24(28)27-12-6-10-19(27)14-17-8-5-11-20(29-3)21(17)25/h4-5,7-9,11,13,19H,6,10,12,14H2,1-3H3/t19-/m0/s1
InChIKeyYQKQIISGUJTESV-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-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038812
[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038813
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 127038819
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038820
[(2S)-2-[(3-chloro-4-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127039127
[(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
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127042658
5-[(2-Chloro-6-fluorophenyl)methyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906623
N-(cyclopropylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 45376543

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 127039128) is [(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is COc1cccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)c1Cl.
What is the InChIKey of [(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is YQKQIISGUJTESV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-15-7-4-9-18(13-15)23-22(26-16(2)30-23)24(28)27-12-6-10-19(27)14-17-8-5-11-20(29-3)21(17)25/h4-5,7-9,11,13,19H,6,10,12,14H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-[(2-chloro-3-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-[(2-chloro-3-methoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 127039128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).