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

C17H21N3OS — CID 119797155

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccccc1C1CC(C)N(C(=O)c2csc(CN)n2)C1
InChIInChI=1S/C17H21N3OS/c1-11-5-3-4-6-14(11)13-7-12(2)20(9-13)17(21)15-10-22-16(8-18)19-15/h3-6,10,12-13H,7-9,18H2,1-2H3
InChIKeyGGCQQDRJBYZTAL-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.93
Rot. Bonds3

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

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 119797155) 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-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID119797155
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1ccccc1C1CC(C)N(C(=O)c2csc(CN)n2)C1
InChIInChI=1S/C17H21N3OS/c1-11-5-3-4-6-14(11)13-7-12(2)20(9-13)17(21)15-10-22-16(8-18)19-15/h3-6,10,12-13H,7-9,18H2,1-2H3
InChIKeyGGCQQDRJBYZTAL-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(aminomethyl)phenyl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 119331242
2-amino-1-[(2S,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 124693064
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114593147
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 119800975
(2S)-2-amino-1-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 119331256
(2R)-2-amino-1-[(2R,4S)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124595969
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-ethyl-4-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 119791905
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124693173
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124689082
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone;hydrochloride
CID 119694088
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 66381388

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone (CID 119797155) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone is Cc1ccccc1C1CC(C)N(C(=O)c2csc(CN)n2)C1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is GGCQQDRJBYZTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-11-5-3-4-6-14(11)13-7-12(2)20(9-13)17(21)15-10-22-16(8-18)19-15/h3-6,10,12-13H,7-9,18H2,1-2H3.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 315.44 g/mol, XLogP of 2.93, 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-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119797155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).