[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone

C24H25ClN2O3S — CID 127038820

IUPAC[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C24H25ClN2O3S/c1-15-26-22(23(31-15)17-6-4-7-18(25)14-17)24(28)27-11-5-8-19(27)12-16-9-10-20(29-2)21(13-16)30-3/h4,6-7,9-10,13-14,19H,5,8,11-12H2,1-3H3/t19-/m0/s1
InChIKeyZEQRXGJUGWBKBB-IBGZPJMESA-N
MW457.00 g/mol
LogP5.64
Rot. Bonds6

About [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 127038820) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID127038820
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C24H25ClN2O3S/c1-15-26-22(23(31-15)17-6-4-7-18(25)14-17)24(28)27-11-5-8-19(27)12-16-9-10-20(29-2)21(13-16)30-3/h4,6-7,9-10,13-14,19H,5,8,11-12H2,1-3H3/t19-/m0/s1
InChIKeyZEQRXGJUGWBKBB-IBGZPJMESA-N
XLogP5.64
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.00
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 661159
N-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)ethyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 16028700
7-(3,4-dimethoxyphenyl)-5-(2-fluorobenzyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one
CID 16906389
[(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-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038821
[5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 127038822
[(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-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

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone (CID 127038820) is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone is COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(Cl)c2)cc1OC.
What is the InChIKey of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZEQRXGJUGWBKBB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-15-26-22(23(31-15)17-6-4-7-18(25)14-17)24(28)27-11-5-8-19(27)12-16-9-10-20(29-2)21(13-16)30-3/h4,6-7,9-10,13-14,19H,5,8,11-12H2,1-3H3/t19-/m0/s1.
What are the key properties of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone?
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 457.00 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 127038820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).