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

C26H28ClN5O2S — CID 42829234

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

5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42829234) has the molecular formula C26H28ClN5O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42829234
• Molecular Formula: C26H28ClN5O2S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.17
• IUPAC Name: 5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H28ClN5O2S/c1-4-31(5-2)25(34)23-17(3)30-26-32(24(23)19-8-10-20(27)11-9-19)21(16-35-26)13-22(33)29-15-18-7-6-12-28-14-18/h6-12,14,16,24H,4-5,13,15H2,1-3H3,(H,29,33)
• InChIKey: OKNZXUQKSJMSLY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 77.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42829234) is 5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2C1c1ccc(Cl)cc1.

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

The InChIKey is OKNZXUQKSJMSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2S/c1-4-31(5-2)25(34)23-17(3)30-26-32(24(23)19-8-10-20(27)11-9-19)21(16-35-26)13-22(33)29-15-18-7-6-12-28-14-18/h6-12,14,16,24H,4-5,13,15H2,1-3H3,(H,29,33).

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

5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 510.06 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42829234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).