N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide

C23H31N3O3S — CID 131954002

About N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide (PubChem CID 131954002) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide
• PubChem CID: 131954002
• Molecular Formula: C23H31N3O3S
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.21
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide
• SMILES: CC1=CC(C)=NC(=O)C1CNC(=O)c1csc(C2CCCN2C2CCOCC2)c1C
• InChI: InChI=1S/C23H31N3O3S/c1-14-11-15(2)25-23(28)18(14)12-24-22(27)19-13-30-21(16(19)3)20-5-4-8-26(20)17-6-9-29-10-7-17/h11,13,17-18,20H,4-10,12H2,1-3H3,(H,24,27)
• InChIKey: IFUPPDURKVUYLH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide (CID 131954002) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1csc(C2CCCN2C2CCOCC2)c1C.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide?

The InChIKey is IFUPPDURKVUYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-14-11-15(2)25-23(28)18(14)12-24-22(27)19-13-30-21(16(19)3)20-5-4-8-26(20)17-6-9-29-10-7-17/h11,13,17-18,20H,4-10,12H2,1-3H3,(H,24,27).

What are the key properties of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide?

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-4-methyl-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 131954002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).