5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide

C17H13ClF2N4O2S2 — CID 36809605

About 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 36809605) has the molecular formula C17H13ClF2N4O2S2 and a molecular weight of 442.90 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
• PubChem CID: 36809605
• Molecular Formula: C17H13ClF2N4O2S2
• Molecular Weight: 442.90 g/mol
• Exact Mass: 442.01
• IUPAC Name: 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide
• SMILES: CSc1ncc(Cl)c(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)n1
• InChI: InChI=1S/C17H13ClF2N4O2S2/c1-8-12(9-3-5-10(6-4-9)26-15(19)20)22-17(28-8)24-14(25)13-11(18)7-21-16(23-13)27-2/h3-7,15H,1-2H3,(H,22,24,25)
• InChIKey: TYHMOWAMEMGQGM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.90
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?

The IUPAC name of 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 36809605) is 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)n1.

What is the InChIKey of 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?

The InChIKey is TYHMOWAMEMGQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N4O2S2/c1-8-12(9-3-5-10(6-4-9)26-15(19)20)22-17(28-8)24-14(25)13-11(18)7-21-16(23-13)27-2/h3-7,15H,1-2H3,(H,22,24,25).

What are the key properties of 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide?

5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 36809605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).