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

C28H28ClN5O3S — CID 98210148

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

(5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98210148) has the molecular formula C28H28ClN5O3S and a molecular weight of 550.08 g/mol. Its IUPAC name is (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98210148
• Molecular Formula: C28H28ClN5O3S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.16
• IUPAC Name: (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC(=O)N1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)Nc4ccccc4)[C@@H](c4ccc(Cl)cc4)N23)CC1
• InChI: InChI=1S/C28H28ClN5O3S/c1-18-25(27(37)31-22-6-4-3-5-7-22)26(20-8-10-21(29)11-9-20)34-23(17-38-28(34)30-18)16-24(36)33-14-12-32(13-15-33)19(2)35/h3-11,17,26H,12-16H2,1-2H3,(H,31,37)/t26-/m1/s1
• InChIKey: QAKHRNPBRVQZEZ-AREMUKBSSA-N
• XLogP: 4.63
• TPSA: 85.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98210148) is (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC(=O)N1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)Nc4ccccc4)[C@@H](c4ccc(Cl)cc4)N23)CC1.

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

The InChIKey is QAKHRNPBRVQZEZ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H28ClN5O3S/c1-18-25(27(37)31-22-6-4-3-5-7-22)26(20-8-10-21(29)11-9-20)34-23(17-38-28(34)30-18)16-24(36)33-14-12-32(13-15-33)19(2)35/h3-11,17,26H,12-16H2,1-2H3,(H,31,37)/t26-/m1/s1.

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

(5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 550.08 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98210148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).