3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide

C32H24Cl2N4O2S2 — CID 23775315

About 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide

3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 23775315) has the molecular formula C32H24Cl2N4O2S2 and a molecular weight of 631.61 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• PubChem CID: 23775315
• Molecular Formula: C32H24Cl2N4O2S2
• Molecular Weight: 631.61 g/mol
• Exact Mass: 630.07
• IUPAC Name: 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
• SMILES: COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCCC(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)n2)cc1
• InChI: InChI=1S/C32H24Cl2N4O2S2/c1-19-3-5-20(6-4-19)25-16-28(21-7-10-23(40-2)11-8-21)36-31(26(25)17-35)41-14-13-30(39)38-32-37-29(18-42-32)24-12-9-22(33)15-27(24)34/h3-12,15-16,18H,13-14H2,1-2H3,(H,37,38,39)
• InChIKey: RYCIUBQQHMERIX-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The IUPAC name of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide (CID 23775315) is 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide.

What is the SMILES notation for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The canonical SMILES for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCCC(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)n2)cc1.

What is the InChIKey of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

The InChIKey is RYCIUBQQHMERIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N4O2S2/c1-19-3-5-20(6-4-19)25-16-28(21-7-10-23(40-2)11-8-21)36-31(26(25)17-35)41-14-13-30(39)38-32-37-29(18-42-32)24-12-9-22(33)15-27(24)34/h3-12,15-16,18H,13-14H2,1-2H3,(H,37,38,39).

What are the key properties of 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide?

3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 631.61 g/mol, XLogP of 9.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 23775315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).