propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H30N4O4S — CID 98343671

About propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98343671) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98343671
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Oc3ccccc3)c2)N2C(CC(=O)NCc3ccncc3)=CSC2=N1
• InChI: InChI=1S/C31H30N4O4S/c1-20(2)38-30(37)28-21(3)34-31-35(24(19-40-31)17-27(36)33-18-22-12-14-32-15-13-22)29(28)23-8-7-11-26(16-23)39-25-9-5-4-6-10-25/h4-16,19-20,29H,17-18H2,1-3H3,(H,33,36)/t29-/m0/s1
• InChIKey: RKUCPNSCFQXYPK-LJAQVGFWSA-N
• XLogP: 6.11
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98343671) is propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2cccc(Oc3ccccc3)c2)N2C(CC(=O)NCc3ccncc3)=CSC2=N1.

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

The InChIKey is RKUCPNSCFQXYPK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-20(2)38-30(37)28-21(3)34-31-35(24(19-40-31)17-27(36)33-18-22-12-14-32-15-13-22)29(28)23-8-7-11-26(16-23)39-25-9-5-4-6-10-25/h4-16,19-20,29H,17-18H2,1-3H3,(H,33,36)/t29-/m0/s1.

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

propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.67 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98343671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).