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

C24H24N4O3S — CID 51488623

IUPAC[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)s2)cc1OC
InChIInChI=1S/C24H24N4O3S/c1-14-21(32-23(25-14)15-10-11-19(30-2)20(13-15)31-3)24(29)28-12-6-9-18(28)22-26-16-7-4-5-8-17(16)27-22/h4-5,7-8,10-11,13,18H,6,9,12H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyAAMALLVSTLUCKT-GOSISDBHSA-N
MW448.55 g/mol
LogP4.99
Rot. Bonds5

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

[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 51488623) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID51488623
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)s2)cc1OC
InChIInChI=1S/C24H24N4O3S/c1-14-21(32-23(25-14)15-10-11-19(30-2)20(13-15)31-3)24(29)28-12-6-9-18(28)22-26-16-7-4-5-8-17(16)27-22/h4-5,7-8,10-11,13,18H,6,9,12H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyAAMALLVSTLUCKT-GOSISDBHSA-N
XLogP4.99
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 47014764
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119633380
[(2R)-2-benzylpyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 32825320
(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371551
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 55453365
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55805452
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 18097462
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 46952277
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 51488623) is [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is COc1ccc(-c2nc(C)c(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)s2)cc1OC.
What is the InChIKey of [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is AAMALLVSTLUCKT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-14-21(32-23(25-14)15-10-11-19(30-2)20(13-15)31-3)24(29)28-12-6-9-18(28)22-26-16-7-4-5-8-17(16)27-22/h4-5,7-8,10-11,13,18H,6,9,12H2,1-3H3,(H,26,27)/t18-/m1/s1.
What are the key properties of [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 51488623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).