N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C24H21FN6OS2 — CID 43040518

About N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 43040518) has the molecular formula C24H21FN6OS2 and a molecular weight of 492.61 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 43040518
• Molecular Formula: C24H21FN6OS2
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.12
• IUPAC Name: N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)n(-c2ccccc2)c1C
• InChI: InChI=1S/C24H21FN6OS2/c1-15-16(2)31(19-6-4-3-5-7-19)22(20(15)12-26)28-21(32)14-33-24-30-29-23(34-24)27-13-17-8-10-18(25)11-9-17/h3-11H,13-14H2,1-2H3,(H,27,29)(H,28,32)
• InChIKey: MEYYVLOYDPEKLQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 43040518) is N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1c(C#N)c(NC(=O)CSc2nnc(NCc3ccc(F)cc3)s2)n(-c2ccccc2)c1C.

What is the InChIKey of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is MEYYVLOYDPEKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6OS2/c1-15-16(2)31(19-6-4-3-5-7-19)22(20(15)12-26)28-21(32)14-33-24-30-29-23(34-24)27-13-17-8-10-18(25)11-9-17/h3-11H,13-14H2,1-2H3,(H,27,29)(H,28,32).

What are the key properties of N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 492.61 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43040518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).