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

C28H30N4O3S — CID 98358174

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

prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358174) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98358174
• Molecular Formula: C28H30N4O3S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.20
• IUPAC Name: prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H30N4O3S/c1-5-14-35-27(34)25-19(4)31-28-32(26(25)22-8-6-21(7-9-22)18(2)3)23(17-36-28)15-24(33)30-16-20-10-12-29-13-11-20/h5-13,17-18,26H,1,14-16H2,2-4H3,(H,30,33)/t26-/m1/s1
• InChIKey: KNGMWQZKSYPDJC-AREMUKBSSA-N
• XLogP: 5.22
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358174) is prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is KNGMWQZKSYPDJC-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-5-14-35-27(34)25-19(4)31-28-32(26(25)22-8-6-21(7-9-22)18(2)3)23(17-36-28)15-24(33)30-16-20-10-12-29-13-11-20/h5-13,17-18,26H,1,14-16H2,2-4H3,(H,30,33)/t26-/m1/s1.

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

prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).