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

C17H22N4OS — CID 119889847

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1cccc(C2CCCN2C(=O)c2csc(CN)n2)c1
InChIInChI=1S/C17H22N4OS/c1-20(2)13-6-3-5-12(9-13)15-7-4-8-21(15)17(22)14-11-23-16(10-18)19-14/h3,5-6,9,11,15H,4,7-8,10,18H2,1-2H3
InChIKeyNEXBPAGUOUTXOP-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.65
Rot. Bonds4

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

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 119889847) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
PubChem CID119889847
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone
SMILESCN(C)c1cccc(C2CCCN2C(=O)c2csc(CN)n2)c1
InChIInChI=1S/C17H22N4OS/c1-20(2)13-6-3-5-12(9-13)15-7-4-8-21(15)17(22)14-11-23-16(10-18)19-14/h3,5-6,9,11,15H,4,7-8,10,18H2,1-2H3
InChIKeyNEXBPAGUOUTXOP-UHFFFAOYSA-N
XLogP2.65
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 66375874
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 119800975
[(2S)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 124566567
[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-methylpiperidin-1-yl)methanone
CID 66376624
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119765008
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119881311
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(4-methylphenyl)piperidin-1-yl]methanone
CID 120632846
[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]-[(2R,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]methanone
CID 124693173
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119874117

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone (CID 119889847) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone is CN(C)c1cccc(C2CCCN2C(=O)c2csc(CN)n2)c1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is NEXBPAGUOUTXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-20(2)13-6-3-5-12(9-13)15-7-4-8-21(15)17(22)14-11-23-16(10-18)19-14/h3,5-6,9,11,15H,4,7-8,10,18H2,1-2H3.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 330.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119889847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).