N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide

C26H27N3O2S — CID 93480226

About N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide

N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 93480226) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
• PubChem CID: 93480226
• Molecular Formula: C26H27N3O2S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.18
• IUPAC Name: N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide
• SMILES: CCc1cc([C@@H](Nc2ccccn2)c2ccc(C(C)C)cc2)c(NC(=O)c2ccco2)s1
• InChI: InChI=1S/C26H27N3O2S/c1-4-20-16-21(26(32-20)29-25(30)22-8-7-15-31-22)24(28-23-9-5-6-14-27-23)19-12-10-18(11-13-19)17(2)3/h5-17,24H,4H2,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1
• InChIKey: NIPLJJWXVVKQCS-DEOSSOPVSA-N
• XLogP: 6.88
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide?

The IUPAC name of N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide (CID 93480226) is N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide is CCc1cc([C@@H](Nc2ccccn2)c2ccc(C(C)C)cc2)c(NC(=O)c2ccco2)s1.

What is the InChIKey of N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide?

The InChIKey is NIPLJJWXVVKQCS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-4-20-16-21(26(32-20)29-25(30)22-8-7-15-31-22)24(28-23-9-5-6-14-27-23)19-12-10-18(11-13-19)17(2)3/h5-17,24H,4H2,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1.

What are the key properties of N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide?

N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-3-[(S)-(4-propan-2-ylphenyl)-(pyridin-2-ylamino)methyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 93480226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).