N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C16H15FN6OS3 — CID 33274944

About N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 33274944) has the molecular formula C16H15FN6OS3 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 33274944
• Molecular Formula: C16H15FN6OS3
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.05
• IUPAC Name: N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: C=CCNc1nnc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)s1
• InChI: InChI=1S/C16H15FN6OS3/c1-2-7-18-15-22-23-16(27-15)25-9-12-20-21-14(26-12)13(24)19-8-10-3-5-11(17)6-4-10/h2-6H,1,7-9H2,(H,18,22)(H,19,24)
• InChIKey: YOHUCSYNACMHQC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 33274944) is N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is C=CCNc1nnc(SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)s1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is YOHUCSYNACMHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6OS3/c1-2-7-18-15-22-23-16(27-15)25-9-12-20-21-14(26-12)13(24)19-8-10-3-5-11(17)6-4-10/h2-6H,1,7-9H2,(H,18,22)(H,19,24).

What are the key properties of N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?

N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 422.54 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 33274944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).