N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

C22H31N3O3S — CID 24790506

IUPACN-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCSc1cccc(CN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1
InChIInChI=1S/C22H31N3O3S/c1-23(15-17-6-3-7-19(14-17)29-2)22(28)18-9-10-21(27)25(16-18)13-5-12-24-11-4-8-20(24)26/h3,6-7,14,18H,4-5,8-13,15-16H2,1-2H3
InChIKeyJDTSIAFUXJUJJE-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.62
Rot. Bonds8

About N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 24790506) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID24790506
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC NameN-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCSc1cccc(CN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1
InChIInChI=1S/C22H31N3O3S/c1-23(15-17-6-3-7-19(14-17)29-2)22(28)18-9-10-21(27)25(16-18)13-5-12-24-11-4-8-20(24)26/h3,6-7,14,18H,4-5,8-13,15-16H2,1-2H3
InChIKeyJDTSIAFUXJUJJE-UHFFFAOYSA-N
XLogP2.62
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (CID 24790506) is N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is CSc1cccc(CN(C)C(=O)C2CCC(=O)N(CCCN3CCCC3=O)C2)c1.
What is the InChIKey of N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is JDTSIAFUXJUJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-23(15-17-6-3-7-19(14-17)29-2)22(28)18-9-10-21(27)25(16-18)13-5-12-24-11-4-8-20(24)26/h3,6-7,14,18H,4-5,8-13,15-16H2,1-2H3.
What are the key properties of N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?
N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 24790506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).