N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide

C29H26N4O3S2 — CID 23861360

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide (PubChem CID 23861360) has the molecular formula C29H26N4O3S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide
• PubChem CID: 23861360
• Molecular Formula: C29H26N4O3S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide
• SMILES: COc1ccc(-c2csc(NC(=O)CCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)n2)cc1OC
• InChI: InChI=1S/C29H26N4O3S2/c1-35-23-14-13-21(17-24(23)36-2)22-18-38-28(30-22)31-25(34)15-16-37-29-32-26(19-9-5-3-6-10-19)27(33-29)20-11-7-4-8-12-20/h3-14,17-18H,15-16H2,1-2H3,(H,32,33)(H,30,31,34)
• InChIKey: VDFKMFFIFUICNG-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide?

The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide (CID 23861360) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide is COc1ccc(-c2csc(NC(=O)CCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)n2)cc1OC.

What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide?

The InChIKey is VDFKMFFIFUICNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S2/c1-35-23-14-13-21(17-24(23)36-2)22-18-38-28(30-22)31-25(34)15-16-37-29-32-26(19-9-5-3-6-10-19)27(33-29)20-11-7-4-8-12-20/h3-14,17-18H,15-16H2,1-2H3,(H,32,33)(H,30,31,34).

What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide?

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide has a molecular weight of 542.69 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 23861360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).