3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride

C17H23ClN4O3S — CID 120904511

IUPAC3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1cc(OC)cc(N2CCC(N(C)Cc3cnc(N)s3)C2=O)c1.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-20(10-14-9-19-17(18)25-14)15-4-5-21(16(15)22)11-6-12(23-2)8-13(7-11)24-3;/h6-9,15H,4-5,10H2,1-3H3,(H2,18,19);1H
InChIKeyTZYJCJNQUANRAL-UHFFFAOYSA-N
MW398.92 g/mol
LogP2.40
Rot. Bonds6

About 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride

3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120904511) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120904511
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1cc(OC)cc(N2CCC(N(C)Cc3cnc(N)s3)C2=O)c1.Cl
InChIInChI=1S/C17H22N4O3S.ClH/c1-20(10-14-9-19-17(18)25-14)15-4-5-21(16(15)22)11-6-12(23-2)8-13(7-11)24-3;/h6-9,15H,4-5,10H2,1-3H3,(H2,18,19);1H
InChIKeyTZYJCJNQUANRAL-UHFFFAOYSA-N
XLogP2.40
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride (CID 120904511) is 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride is COc1cc(OC)cc(N2CCC(N(C)Cc3cnc(N)s3)C2=O)c1.Cl.
What is the InChIKey of 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is TZYJCJNQUANRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S.ClH/c1-20(10-14-9-19-17(18)25-14)15-4-5-21(16(15)22)11-6-12(23-2)8-13(7-11)24-3;/h6-9,15H,4-5,10H2,1-3H3,(H2,18,19);1H.
What are the key properties of 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3-thiazol-5-yl)methyl-methylamino]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120904511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).