[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

C24H26N2O3S — CID 32825320

IUPAC[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3Cc3ccccc3)s2)cc1OC
InChIInChI=1S/C24H26N2O3S/c1-16-22(30-23(25-16)18-11-12-20(28-2)21(15-18)29-3)24(27)26-13-7-10-19(26)14-17-8-5-4-6-9-17/h4-6,8-9,11-12,15,19H,7,10,13-14H2,1-3H3/t19-/m1/s1
InChIKeyNDAINEUNJXMZJY-LJQANCHMSA-N
MW422.55 g/mol
LogP4.98
Rot. Bonds6

About [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone

[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 32825320) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID32825320
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3Cc3ccccc3)s2)cc1OC
InChIInChI=1S/C24H26N2O3S/c1-16-22(30-23(25-16)18-11-12-20(28-2)21(15-18)29-3)24(27)26-13-7-10-19(26)14-17-8-5-4-6-9-17/h4-6,8-9,11-12,15,19H,7,10,13-14H2,1-3H3/t19-/m1/s1
InChIKeyNDAINEUNJXMZJY-LJQANCHMSA-N
XLogP4.98
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55805452
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119633380
(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371551
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157
[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 51488623
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 45341282
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119649171
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 154737683
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651049
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 38207713

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 32825320) is [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3Cc3ccccc3)s2)cc1OC.
What is the InChIKey of [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is NDAINEUNJXMZJY-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-16-22(30-23(25-16)18-11-12-20(28-2)21(15-18)29-3)24(27)26-13-7-10-19(26)14-17-8-5-4-6-9-17/h4-6,8-9,11-12,15,19H,7,10,13-14H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 422.55 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 32825320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).