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

C28H30ClN5O3S — CID 98432690

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

(5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98432690) has the molecular formula C28H30ClN5O3S and a molecular weight of 552.10 g/mol. Its IUPAC name is (5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98432690
• Molecular Formula: C28H30ClN5O3S
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.18
• IUPAC Name: (5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)N=C3SC=C(CC(=O)N4CCN(C)CC4)N3[C@@H]2c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C28H30ClN5O3S/c1-18-25(27(36)31-21-7-9-23(37-3)10-8-21)26(19-5-4-6-20(29)15-19)34-22(17-38-28(34)30-18)16-24(35)33-13-11-32(2)12-14-33/h4-10,15,17,26H,11-14,16H2,1-3H3,(H,31,36)/t26-/m1/s1
• InChIKey: KIRMFVGFAJLTGI-AREMUKBSSA-N
• XLogP: 4.73
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.10
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98432690) is (5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)N=C3SC=C(CC(=O)N4CCN(C)CC4)N3[C@@H]2c2cccc(Cl)c2)cc1.

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

The InChIKey is KIRMFVGFAJLTGI-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30ClN5O3S/c1-18-25(27(36)31-21-7-9-23(37-3)10-8-21)26(19-5-4-6-20(29)15-19)34-22(17-38-28(34)30-18)16-24(35)33-13-11-32(2)12-14-33/h4-10,15,17,26H,11-14,16H2,1-3H3,(H,31,36)/t26-/m1/s1.

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

(5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 552.10 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98432690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).