2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C17H11F2N5O2S2 — CID 86890397

About 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 86890397) has the molecular formula C17H11F2N5O2S2 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 86890397
• Molecular Formula: C17H11F2N5O2S2
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.03
• IUPAC Name: 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: O=C(Nc1nnc(C(F)F)s1)c1cnc2sc(Cc3ccccc3)cn2c1=O
• InChI: InChI=1S/C17H11F2N5O2S2/c18-12(19)14-22-23-16(28-14)21-13(25)11-7-20-17-24(15(11)26)8-10(27-17)6-9-4-2-1-3-5-9/h1-5,7-8,12H,6H2,(H,21,23,25)
• InChIKey: KHKIHCCMDLKQSD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 86890397) is 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is O=C(Nc1nnc(C(F)F)s1)c1cnc2sc(Cc3ccccc3)cn2c1=O.

What is the InChIKey of 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is KHKIHCCMDLKQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5O2S2/c18-12(19)14-22-23-16(28-14)21-13(25)11-7-20-17-24(15(11)26)8-10(27-17)6-9-4-2-1-3-5-9/h1-5,7-8,12H,6H2,(H,21,23,25).

What are the key properties of 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 86890397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).