N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C21H18FN5OS2 — CID 46673584

About N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46673584) has the molecular formula C21H18FN5OS2 and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46673584
• Molecular Formula: C21H18FN5OS2
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.09
• IUPAC Name: N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1cccc(-n2ccnc2SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)c1
• InChI: InChI=1S/C21H18FN5OS2/c1-14-3-2-4-17(11-14)27-10-9-23-21(27)29-13-18-25-26-20(30-18)19(28)24-12-15-5-7-16(22)8-6-15/h2-11H,12-13H2,1H3,(H,24,28)
• InChIKey: OHXGKQKNGBICSS-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46673584) is N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1cccc(-n2ccnc2SCc2nnc(C(=O)NCc3ccc(F)cc3)s2)c1.

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

The InChIKey is OHXGKQKNGBICSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS2/c1-14-3-2-4-17(11-14)27-10-9-23-21(27)29-13-18-25-26-20(30-18)19(28)24-12-15-5-7-16(22)8-6-15/h2-11H,12-13H2,1H3,(H,24,28).

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

N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46673584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).