[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone

C17H21N3OS — CID 119800975

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2csc(CN)n2)c1C
InChIInChI=1S/C17H21N3OS/c1-11-5-3-6-13(12(11)2)15-7-4-8-20(15)17(21)14-10-22-16(9-18)19-14/h3,5-6,10,15H,4,7-9,18H2,1-2H3
InChIKeyZEUIGGXQJUPJKB-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.20
Rot. Bonds3

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

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 119800975) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
PubChem CID119800975
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2csc(CN)n2)c1C
InChIInChI=1S/C17H21N3OS/c1-11-5-3-6-13(12(11)2)15-7-4-8-20(15)17(21)14-10-22-16(9-18)19-14/h3,5-6,10,15H,4,7-9,18H2,1-2H3
InChIKeyZEUIGGXQJUPJKB-UHFFFAOYSA-N
XLogP3.20
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
CID 119889847
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119693402
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119881311
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 66375874
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119765008
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 119797155
[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]-(6-methylpyrimidin-4-yl)methanone
CID 97326313
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916
1,2,4-benzotriazin-3-yl-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 127265295
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(4-methylphenyl)piperidin-1-yl]methanone
CID 120632846

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone (CID 119800975) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone is Cc1cccc(C2CCCN2C(=O)c2csc(CN)n2)c1C.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZEUIGGXQJUPJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11-5-3-6-13(12(11)2)15-7-4-8-20(15)17(21)14-10-22-16(9-18)19-14/h3,5-6,10,15H,4,7-9,18H2,1-2H3.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119800975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).