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

C30H35N5O2S — CID 98432290

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

(5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98432290) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is (5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98432290
• Molecular Formula: C30H35N5O2S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.25
• IUPAC Name: (5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)N2C(CC(=O)N3CCN(C)CC3)=CSC2=N1
• InChI: InChI=1S/C30H35N5O2S/c1-20(2)22-10-12-23(13-11-22)28-27(29(37)32-24-8-6-5-7-9-24)21(3)31-30-35(28)25(19-38-30)18-26(36)34-16-14-33(4)15-17-34/h5-13,19-20,28H,14-18H2,1-4H3,(H,32,37)/t28-/m0/s1
• InChIKey: OQLYQLXQSNKJPM-NDEPHWFRSA-N
• XLogP: 5.19
• TPSA: 68.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98432290) is (5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)N2C(CC(=O)N3CCN(C)CC3)=CSC2=N1.

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

The InChIKey is OQLYQLXQSNKJPM-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-20(2)22-10-12-23(13-11-22)28-27(29(37)32-24-8-6-5-7-9-24)21(3)31-30-35(28)25(19-38-30)18-26(36)34-16-14-33(4)15-17-34/h5-13,19-20,28H,14-18H2,1-4H3,(H,32,37)/t28-/m0/s1.

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

(5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98432290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).