(5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C26H27FN4O2S — CID 98356901

About (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98356901) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98356901
• Molecular Formula: C26H27FN4O2S
• Molecular Weight: 478.59 g/mol
• Exact Mass: 478.18
• IUPAC Name: (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)N2C(CC(=O)NCC(C)C)=CSC2=N1
• InChI: InChI=1S/C26H27FN4O2S/c1-16(2)14-28-22(32)13-21-15-34-26-29-17(3)23(25(33)30-20-7-5-4-6-8-20)24(31(21)26)18-9-11-19(27)12-10-18/h4-12,15-16,24H,13-14H2,1-3H3,(H,28,32)(H,30,33)/t24-/m1/s1
• InChIKey: NXGSBHVFUGWVLX-XMMPIXPASA-N
• XLogP: 5.20
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98356901) is (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)N2C(CC(=O)NCC(C)C)=CSC2=N1.

What is the InChIKey of (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is NXGSBHVFUGWVLX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-16(2)14-28-22(32)13-21-15-34-26-29-17(3)23(25(33)30-20-7-5-4-6-8-20)24(31(21)26)18-9-11-19(27)12-10-18/h4-12,15-16,24H,13-14H2,1-3H3,(H,28,32)(H,30,33)/t24-/m1/s1.

What are the key properties of (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98356901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).