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

C25H31ClN4O3S — CID 42833006

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

N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42833006) has the molecular formula C25H31ClN4O3S and a molecular weight of 503.07 g/mol. Its IUPAC name is N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42833006
• Molecular Formula: C25H31ClN4O3S
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)NC(C)(C)C)C(c2ccc(Cl)cc2)N2C(CC(=O)NCC3CCCO3)=CSC2=N1
• InChI: InChI=1S/C25H31ClN4O3S/c1-15-21(23(32)29-25(2,3)4)22(16-7-9-17(26)10-8-16)30-18(14-34-24(30)28-15)12-20(31)27-13-19-6-5-11-33-19/h7-10,14,19,22H,5-6,11-13H2,1-4H3,(H,27,31)(H,29,32)
• InChIKey: VSAYVIRQAVHZFJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42833006) is N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)NC(C)(C)C)C(c2ccc(Cl)cc2)N2C(CC(=O)NCC3CCCO3)=CSC2=N1.

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

The InChIKey is VSAYVIRQAVHZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3S/c1-15-21(23(32)29-25(2,3)4)22(16-7-9-17(26)10-8-16)30-18(14-34-24(30)28-15)12-20(31)27-13-19-6-5-11-33-19/h7-10,14,19,22H,5-6,11-13H2,1-4H3,(H,27,31)(H,29,32).

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

N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 503.07 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42833006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).