N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

C18H26ClN3O2S — CID 120577163

IUPACN-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCSc1ccc(N2CC(C(=O)NC3CCCNC3C)CC2=O)cc1.Cl
InChIInChI=1S/C18H25N3O2S.ClH/c1-12-16(4-3-9-19-12)20-18(23)13-10-17(22)21(11-13)14-5-7-15(24-2)8-6-14;/h5-8,12-13,16,19H,3-4,9-11H2,1-2H3,(H,20,23);1H
InChIKeyTXTONKQPWHTQGQ-UHFFFAOYSA-N
MW383.95 g/mol
LogP2.44
Rot. Bonds4

About N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120577163) has the molecular formula C18H26ClN3O2S and a molecular weight of 383.95 g/mol. Its IUPAC name is N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID120577163
Molecular FormulaC18H26ClN3O2S
Molecular Weight383.95 g/mol
Exact Mass383.14
IUPAC NameN-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCSc1ccc(N2CC(C(=O)NC3CCCNC3C)CC2=O)cc1.Cl
InChIInChI=1S/C18H25N3O2S.ClH/c1-12-16(4-3-9-19-12)20-18(23)13-10-17(22)21(11-13)14-5-7-15(24-2)8-6-14;/h5-8,12-13,16,19H,3-4,9-11H2,1-2H3,(H,20,23);1H
InChIKeyTXTONKQPWHTQGQ-UHFFFAOYSA-N
XLogP2.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-(2-methylpiperidin-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 120576539
1-(2,3-dimethylphenyl)-N-(2-methylpiperidin-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120573725
N-(2-methylpiperidin-3-yl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120577714
1-(4-methylcyclohexyl)-N-(2-methylpiperidin-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120577525
(3R)-N-[(1R,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672365
(3R)-N-[(1S,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672364
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
1-[(4-methylphenyl)methyl]-N-(2-methylpiperidin-3-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120574389
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
1-(4-methylphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 120554615
N'-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43072311
N-[cyclopropyl(phenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42944494

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 120577163) is N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is CSc1ccc(N2CC(C(=O)NC3CCCNC3C)CC2=O)cc1.Cl.
What is the InChIKey of N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is TXTONKQPWHTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.ClH/c1-12-16(4-3-9-19-12)20-18(23)13-10-17(22)21(11-13)14-5-7-15(24-2)8-6-14;/h5-8,12-13,16,19H,3-4,9-11H2,1-2H3,(H,20,23);1H.
What are the key properties of N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 383.95 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-3-yl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120577163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).