N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

C22H23FN4O2S2 — CID 37283614

About N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 37283614) has the molecular formula C22H23FN4O2S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 37283614
• Molecular Formula: C22H23FN4O2S2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CN(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)C2CC2)cc1
• InChI: InChI=1S/C22H23FN4O2S2/c1-29-19-10-4-16(5-11-19)13-27(18-8-9-18)20(28)14-30-22-26-25-21(31-22)24-12-15-2-6-17(23)7-3-15/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,24,25)
• InChIKey: VXGAIOFLKPFTKB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 37283614) is N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

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

The canonical SMILES for N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)C2CC2)cc1.

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

The InChIKey is VXGAIOFLKPFTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S2/c1-29-19-10-4-16(5-11-19)13-27(18-8-9-18)20(28)14-30-22-26-25-21(31-22)24-12-15-2-6-17(23)7-3-15/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,24,25).

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

N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 458.58 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 37283614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).