(5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H31N5O2S — CID 98357943

About (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98357943) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98357943
• Molecular Formula: C31H31N5O2S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.22
• IUPAC Name: (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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)NCc3cccnc3)=CSC2=N1
• InChI: InChI=1S/C31H31N5O2S/c1-20(2)23-11-13-24(14-12-23)29-28(30(38)35-25-9-5-4-6-10-25)21(3)34-31-36(29)26(19-39-31)16-27(37)33-18-22-8-7-15-32-17-22/h4-15,17,19-20,29H,16,18H2,1-3H3,(H,33,37)(H,35,38)/t29-/m1/s1
• InChIKey: LBAMNPKPPJGNAC-GDLZYMKVSA-N
• XLogP: 6.13
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98357943) is (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-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)NCc3cccnc3)=CSC2=N1.

What is the InChIKey of (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is LBAMNPKPPJGNAC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-20(2)23-11-13-24(14-12-23)29-28(30(38)35-25-9-5-4-6-10-25)21(3)34-31-36(29)26(19-39-31)16-27(37)33-18-22-8-7-15-32-17-22/h4-15,17,19-20,29H,16,18H2,1-3H3,(H,33,37)(H,35,38)/t29-/m1/s1.

What are the key properties of (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98357943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).