2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

C15H17ClN4OS — CID 124612387

IUPAC2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)cs1
InChIInChI=1S/C15H17ClN4OS/c16-10-2-1-3-12(6-10)20-5-4-11(8-20)18-15(21)13-9-22-14(7-17)19-13/h1-3,6,9,11H,4-5,7-8,17H2,(H,18,21)/t11-/m0/s1
InChIKeyCGDQCHIQKPSJJA-NSHDSACASA-N
MW336.85 g/mol
LogP2.26
Rot. Bonds4

About 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (PubChem CID 124612387) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
PubChem CID124612387
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)cs1
InChIInChI=1S/C15H17ClN4OS/c16-10-2-1-3-12(6-10)20-5-4-11(8-20)18-15(21)13-9-22-14(7-17)19-13/h1-3,6,9,11H,4-5,7-8,17H2,(H,18,21)/t11-/m0/s1
InChIKeyCGDQCHIQKPSJJA-NSHDSACASA-N
XLogP2.26
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[1-(3-fluorophenyl)piperidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119884161
2-(aminomethyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119874778
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 109462580
2-(aminomethyl)-N-[1-(4-tert-butylphenyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 119862945
2-(aminomethyl)-N-(1-cyclopropylpyrrolidin-3-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119864834
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109462967
2-(aminomethyl)-N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 119798476
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
2-(aminomethyl)-N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119820666
2-(aminomethyl)-N-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119831852
2-(aminomethyl)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119854229
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109464029

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide (CID 124612387) is 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is CGDQCHIQKPSJJA-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN4OS/c16-10-2-1-3-12(6-10)20-5-4-11(8-20)18-15(21)13-9-22-14(7-17)19-13/h1-3,6,9,11H,4-5,7-8,17H2,(H,18,21)/t11-/m0/s1.
What are the key properties of 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 336.85 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(3S)-1-(3-chlorophenyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 124612387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).