N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide

C26H29FN4O4S — CID 69087124

About N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide

N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide (PubChem CID 69087124) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide
• PubChem CID: 69087124
• Molecular Formula: C26H29FN4O4S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide
• SMILES: CCN1C[C@H](CC(C)N(C)C(C)=O)n2cc(-c3ncc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C1=O
• InChI: InChI=1S/C26H29FN4O4S/c1-5-30-13-19(10-15(2)29(4)16(3)32)31-14-21(23(33)24(34)22(31)26(30)35)25-28-12-20(36-25)11-17-6-8-18(27)9-7-17/h6-9,12,14-15,19,34H,5,10-11,13H2,1-4H3/t15?,19-/m0/s1
• InChIKey: LIZUOXDYRCWEMP-FUBQLUNQSA-N
• XLogP: 3.68
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide?

The IUPAC name of N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide (CID 69087124) is N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide.

What is the SMILES notation for N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide?

The canonical SMILES for N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide is CCN1C[C@H](CC(C)N(C)C(C)=O)n2cc(-c3ncc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C1=O.

What is the InChIKey of N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide?

The InChIKey is LIZUOXDYRCWEMP-FUBQLUNQSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-5-30-13-19(10-15(2)29(4)16(3)32)31-14-21(23(33)24(34)22(31)26(30)35)25-28-12-20(36-25)11-17-6-8-18(27)9-7-17/h6-9,12,14-15,19,34H,5,10-11,13H2,1-4H3/t15?,19-/m0/s1.

What are the key properties of N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide?

N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide has a molecular weight of 512.61 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]propan-2-yl]-N-methylacetamide is sourced from PubChem (CID 69087124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).