N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C22H25FN4O2S2 — CID 35307520

About N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 35307520) has the molecular formula C22H25FN4O2S2 and a molecular weight of 460.60 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 35307520
• Molecular Formula: C22H25FN4O2S2
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.14
• IUPAC Name: N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(NCc2ccco2)s1)N(Cc1ccc(F)cc1)C1CCCCC1
• InChI: InChI=1S/C22H25FN4O2S2/c23-17-10-8-16(9-11-17)14-27(18-5-2-1-3-6-18)20(28)15-30-22-26-25-21(31-22)24-13-19-7-4-12-29-19/h4,7-12,18H,1-3,5-6,13-15H2,(H,24,25)
• InChIKey: KKXJEGZUANGMKJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 35307520) is N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NCc2ccco2)s1)N(Cc1ccc(F)cc1)C1CCCCC1.

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

The InChIKey is KKXJEGZUANGMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S2/c23-17-10-8-16(9-11-17)14-27(18-5-2-1-3-6-18)20(28)15-30-22-26-25-21(31-22)24-13-19-7-4-12-29-19/h4,7-12,18H,1-3,5-6,13-15H2,(H,24,25).

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

N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 460.60 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 35307520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).