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

C26H29FN4O4S — CID 69087099

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

N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide (PubChem CID 69087099) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide
• PubChem CID: 69087099
• Molecular Formula: C26H29FN4O4S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide
• SMILES: CC(=O)N(C)CC[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21
• InChI: InChI=1S/C26H29FN4O4S/c1-15(2)30-13-19(9-10-29(4)16(3)32)31-14-21(23(33)24(34)22(31)26(30)35)25-28-12-20(36-25)11-17-5-7-18(27)8-6-17/h5-8,12,14-15,19,34H,9-11,13H2,1-4H3/t19-/m0/s1
• InChIKey: RNIJXQGPGNWGLO-IBGZPJMESA-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-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide?

The IUPAC name of N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide (CID 69087099) is N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide.

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

The canonical SMILES for N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide is CC(=O)N(C)CC[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21.

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

The InChIKey is RNIJXQGPGNWGLO-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-15(2)30-13-19(9-10-29(4)16(3)32)31-14-21(23(33)24(34)22(31)26(30)35)25-28-12-20(36-25)11-17-5-7-18(27)8-6-17/h5-8,12,14-15,19,34H,9-11,13H2,1-4H3/t19-/m0/s1.

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

N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-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-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-N-methylacetamide is sourced from PubChem (CID 69087099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).