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

C18H23N3O3S — CID 119633380

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCCC3CN)s2)cc1OC
InChIInChI=1S/C18H23N3O3S/c1-11-16(18(22)21-8-4-5-13(21)10-19)25-17(20-11)12-6-7-14(23-2)15(9-12)24-3/h6-7,9,13H,4-5,8,10,19H2,1-3H3
InChIKeyUUZKUZYKOKDIGH-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.70
Rot. Bonds5

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

[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 119633380) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID119633380
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOc1ccc(-c2nc(C)c(C(=O)N3CCCC3CN)s2)cc1OC
InChIInChI=1S/C18H23N3O3S/c1-11-16(18(22)21-8-4-5-13(21)10-19)25-17(20-11)12-6-7-14(23-2)15(9-12)24-3/h6-7,9,13H,4-5,8,10,19H2,1-3H3
InChIKeyUUZKUZYKOKDIGH-UHFFFAOYSA-N
XLogP2.70
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55805452
[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 51488623
1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylic acid
CID 45341282
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 154737683
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46491157
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119468701
1-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 56922790
[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 41247494
[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119631136

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 119633380) is [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is COc1ccc(-c2nc(C)c(C(=O)N3CCCC3CN)s2)cc1OC.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is UUZKUZYKOKDIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-11-16(18(22)21-8-4-5-13(21)10-19)25-17(20-11)12-6-7-14(23-2)15(9-12)24-3/h6-7,9,13H,4-5,8,10,19H2,1-3H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 361.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 119633380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).