2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride

C17H21ClN4O3S — CID 119792966

IUPAC2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(CN2CCC(NC(=O)c3csc(CN)n3)C2=O)cc1.Cl
InChIInChI=1S/C17H20N4O3S.ClH/c1-24-12-4-2-11(3-5-12)9-21-7-6-13(17(21)23)20-16(22)14-10-25-15(8-18)19-14;/h2-5,10,13H,6-9,18H2,1H3,(H,20,22);1H
InChIKeyOVFVMCIZVSARRR-UHFFFAOYSA-N
MW396.90 g/mol
LogP1.56
Rot. Bonds6

About 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 119792966) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID119792966
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(CN2CCC(NC(=O)c3csc(CN)n3)C2=O)cc1.Cl
InChIInChI=1S/C17H20N4O3S.ClH/c1-24-12-4-2-11(3-5-12)9-21-7-6-13(17(21)23)20-16(22)14-10-25-15(8-18)19-14;/h2-5,10,13H,6-9,18H2,1H3,(H,20,22);1H
InChIKeyOVFVMCIZVSARRR-UHFFFAOYSA-N
XLogP1.56
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120634264
2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 119328833
2-(aminomethyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
CID 103810798
2-(aminomethyl)-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 119865544
(2R)-2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]propanamide
CID 119328850
2-(2-aminoethyl)-N-[1-(3,5-dimethoxyphenyl)-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 120637990
2-(aminomethyl)-N-[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 119798476
1-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119328855
N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(methylamino)butanamide;hydrochloride
CID 119792938
3-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-3-phenylpropanamide
CID 119951734
2-(2-aminoethyl)-N-[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120637755
2-(2-aminoethyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)-1,3-thiazole-4-carboxamide
CID 114094153

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 119792966) is 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride is COc1ccc(CN2CCC(NC(=O)c3csc(CN)n3)C2=O)cc1.Cl.
What is the InChIKey of 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is OVFVMCIZVSARRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S.ClH/c1-24-12-4-2-11(3-5-12)9-21-7-6-13(17(21)23)20-16(22)14-10-25-15(8-18)19-14;/h2-5,10,13H,6-9,18H2,1H3,(H,20,22);1H.
What are the key properties of 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 396.90 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119792966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).