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

C28H25N5O2S — CID 42827557

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

7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42827557) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42827557
• Molecular Formula: C28H25N5O2S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.17
• IUPAC Name: 7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)N2C(CC(=O)NCc3ccncc3)=CSC2=N1
• InChI: InChI=1S/C28H25N5O2S/c1-19-25(27(35)32-22-10-6-3-7-11-22)26(21-8-4-2-5-9-21)33-23(18-36-28(33)31-19)16-24(34)30-17-20-12-14-29-15-13-20/h2-15,18,26H,16-17H2,1H3,(H,30,34)(H,32,35)
• InChIKey: IQJBPDDCILYYHU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42827557) is 7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)N2C(CC(=O)NCc3ccncc3)=CSC2=N1.

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

The InChIKey is IQJBPDDCILYYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-19-25(27(35)32-22-10-6-3-7-11-22)26(21-8-4-2-5-9-21)33-23(18-36-28(33)31-19)16-24(34)30-17-20-12-14-29-15-13-20/h2-15,18,26H,16-17H2,1H3,(H,30,34)(H,32,35).

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

7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42827557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).