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

C28H31N5O3S — CID 98432046

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

(5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98432046) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98432046
• Molecular Formula: C28H31N5O3S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SC=C(CC(=O)N4CCN(C)CC4)N32)c1
• InChI: InChI=1S/C28H31N5O3S/c1-19-25(27(35)30-21-9-5-4-6-10-21)26(20-8-7-11-23(16-20)36-3)33-22(18-37-28(33)29-19)17-24(34)32-14-12-31(2)13-15-32/h4-11,16,18,26H,12-15,17H2,1-3H3,(H,30,35)/t26-/m0/s1
• InChIKey: DPMQBTWWMHONLK-SANMLTNESA-N
• XLogP: 4.07
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98432046) is (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3SC=C(CC(=O)N4CCN(C)CC4)N32)c1.

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

The InChIKey is DPMQBTWWMHONLK-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-19-25(27(35)30-21-9-5-4-6-10-21)26(20-8-7-11-23(16-20)36-3)33-22(18-37-28(33)29-19)17-24(34)32-14-12-31(2)13-15-32/h4-11,16,18,26H,12-15,17H2,1-3H3,(H,30,35)/t26-/m0/s1.

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

(5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98432046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).