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

C25H28N2O3S — CID 127038813

IUPAC[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc(OC)c1
InChIInChI=1S/C25H28N2O3S/c1-16-7-5-8-19(11-16)24-23(26-17(2)31-24)25(28)27-10-6-9-20(27)12-18-13-21(29-3)15-22(14-18)30-4/h5,7-8,11,13-15,20H,6,9-10,12H2,1-4H3/t20-/m0/s1
InChIKeyPXYCRNATPGCYAG-FQEVSTJZSA-N
MW436.58 g/mol
LogP5.29
Rot. Bonds6

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

[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 127038813) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID127038813
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc(OC)c1
InChIInChI=1S/C25H28N2O3S/c1-16-7-5-8-19(11-16)24-23(26-17(2)31-24)25(28)27-10-6-9-20(27)12-18-13-21(29-3)15-22(14-18)30-4/h5,7-8,11,13-15,20H,6,9-10,12H2,1-4H3/t20-/m0/s1
InChIKeyPXYCRNATPGCYAG-FQEVSTJZSA-N
XLogP5.29
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-[2-(4-fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 122184039
N-ethyl-N-[3-(4-fluorophenoxy)propyl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 11960929
[2-[2-(4-Fluorophenoxy)ethyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 10113123
[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 127038062
5-(2,6-Dimethoxyphenyl)-3-methyl-1-((2-phenylthiazol-4-yl)methyl)pyrrolidin-2-one
CID 69080909
5-(2,6-Dimethoxyphenyl)-1-(3-(2-methylthiazol-4-yl)benzyl)pyrrolidin-2-one
CID 69082708
5-(2,6-Dimethoxyphenyl)-3-methyl-1-(3-(2-methylthiazol-4-yl)benzyl)pyrrolidin-2-one
CID 69083626
4-[(2,4-Dimethyl(1,3-thiazol-5-yl))carbonyl]-1-[2-(dimethylamino)ethyl]-3-hydr oxy-5-(3,4,5-trimethoxyphenyl)-3-pyrrolin-2-one
CID 661210
[(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-[(3,4-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
[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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 127038813) is [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is COc1cc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc(OC)c1.
What is the InChIKey of [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is PXYCRNATPGCYAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-16-7-5-8-19(11-16)24-23(26-17(2)31-24)25(28)27-10-6-9-20(27)12-18-13-21(29-3)15-22(14-18)30-4/h5,7-8,11,13-15,20H,6,9-10,12H2,1-4H3/t20-/m0/s1.
What are the key properties of [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 436.58 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 127038813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).