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

C27H40N4O5S2 — CID 131954038

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

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide (PubChem CID 131954038) has the molecular formula C27H40N4O5S2 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide
• PubChem CID: 131954038
• Molecular Formula: C27H40N4O5S2
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.24
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide
• SMILES: CCN(c1sc(C2CCN(S(C)(=O)=O)CC2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1
• InChI: InChI=1S/C27H40N4O5S2/c1-6-31(21-9-13-36-14-10-21)27-19(4)23(24(37-27)20-7-11-30(12-8-20)38(5,34)35)26(33)28-16-22-17(2)15-18(3)29-25(22)32/h15,20-22H,6-14,16H2,1-5H3,(H,28,33)
• InChIKey: ZAWWRYDRJVKIQK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide (CID 131954038) is N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide.

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

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide is CCN(c1sc(C2CCN(S(C)(=O)=O)CC2)c(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCOCC1.

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

The InChIKey is ZAWWRYDRJVKIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5S2/c1-6-31(21-9-13-36-14-10-21)27-19(4)23(24(37-27)20-7-11-30(12-8-20)38(5,34)35)26(33)28-16-22-17(2)15-18(3)29-25(22)32/h15,20-22H,6-14,16H2,1-5H3,(H,28,33).

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

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide has a molecular weight of 564.77 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-(1-methylsulfonylpiperidin-4-yl)thiophene-3-carboxamide is sourced from PubChem (CID 131954038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).