N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide

C27H25N3O3S — CID 55902386

About N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide

N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 55902386) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
• PubChem CID: 55902386
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
• SMILES: CC(NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1cccc(OCc2ccccn2)c1
• InChI: InChI=1S/C27H25N3O3S/c1-19(22-6-4-8-24(16-22)33-18-23-7-2-3-14-28-23)30-26(31)21-12-10-20(11-13-21)17-29-27(32)25-9-5-15-34-25/h2-16,19H,17-18H2,1H3,(H,29,32)(H,30,31)
• InChIKey: WWBYLXIUXBXYPB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide (CID 55902386) is N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide is CC(NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1cccc(OCc2ccccn2)c1.

What is the InChIKey of N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide?

The InChIKey is WWBYLXIUXBXYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-19(22-6-4-8-24(16-22)33-18-23-7-2-3-14-28-23)30-26(31)21-12-10-20(11-13-21)17-29-27(32)25-9-5-15-34-25/h2-16,19H,17-18H2,1H3,(H,29,32)(H,30,31).

What are the key properties of N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide?

N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55902386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).