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

C28H33N5O4S — CID 98358113

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

(5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98358113) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is (5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98358113
• Molecular Formula: C28H33N5O4S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.23
• IUPAC Name: (5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-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)NCc3ccncc3)N2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C28H33N5O4S/c1-6-32(7-2)27(35)25-18(3)31-28-33(26(25)22-15-21(36-4)8-9-23(22)37-5)20(17-38-28)14-24(34)30-16-19-10-12-29-13-11-19/h8-13,15,17,26H,6-7,14,16H2,1-5H3,(H,30,34)/t26-/m0/s1
• InChIKey: DDWVVONONAGSOM-SANMLTNESA-N
• XLogP: 4.25
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98358113) is (5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-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)NCc3ccncc3)N2[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is DDWVVONONAGSOM-SANMLTNESA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-6-32(7-2)27(35)25-18(3)31-28-33(26(25)22-15-21(36-4)8-9-23(22)37-5)20(17-38-28)14-24(34)30-16-19-10-12-29-13-11-19/h8-13,15,17,26H,6-7,14,16H2,1-5H3,(H,30,34)/t26-/m0/s1.

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

(5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(2,5-dimethoxyphenyl)-N,N-diethyl-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98358113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).