N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C26H25N3O2S — CID 2061123

About N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 2061123) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
• PubChem CID: 2061123
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide
• SMILES: COc1ccc([C@H](Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1
• InChI: InChI=1S/C26H25N3O2S/c1-17-18(2)32-26(29-25(30)20-9-5-4-6-10-20)23(17)24(28-22-11-7-8-16-27-22)19-12-14-21(31-3)15-13-19/h4-16,24H,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1
• InChIKey: DDKPOMFOGBORPB-DEOSSOPVSA-N
• XLogP: 6.22
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The IUPAC name of N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 2061123) is N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

What is the SMILES notation for N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The canonical SMILES for N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1ccc([C@H](Nc2ccccn2)c2c(NC(=O)c3ccccc3)sc(C)c2C)cc1.

What is the InChIKey of N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

The InChIKey is DDKPOMFOGBORPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-17-18(2)32-26(29-25(30)20-9-5-4-6-10-20)23(17)24(28-22-11-7-8-16-27-22)19-12-14-21(31-3)15-13-19/h4-16,24H,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1.

What are the key properties of N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide?

N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 443.57 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(S)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 2061123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).