N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

C26H29N3O2S — CID 46070498

About N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 46070498) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 46070498
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(N2CCCN(Cc3ccc(C(C)C)cc3)C2=O)c(NC(=O)c2cccs2)c1
• InChI: InChI=1S/C26H29N3O2S/c1-18(2)21-10-8-20(9-11-21)17-28-13-5-14-29(26(28)31)23-12-7-19(3)16-22(23)27-25(30)24-6-4-15-32-24/h4,6-12,15-16,18H,5,13-14,17H2,1-3H3,(H,27,30)
• InChIKey: PRSMAMJLKBFNFJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (CID 46070498) is N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is Cc1ccc(N2CCCN(Cc3ccc(C(C)C)cc3)C2=O)c(NC(=O)c2cccs2)c1.

What is the InChIKey of N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is PRSMAMJLKBFNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-18(2)21-10-8-20(9-11-21)17-28-13-5-14-29(26(28)31)23-12-7-19(3)16-22(23)27-25(30)24-6-4-15-32-24/h4,6-12,15-16,18H,5,13-14,17H2,1-3H3,(H,27,30).

What are the key properties of N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46070498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).