N-[1-[(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]propan-2-yl]-N-methylacetamide

C27H31FN4O4S — CID 69087123

IUPACN-[1-[(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]propan-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C(C)C[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C27H31FN4O4S/c1-15(2)31-13-20(10-16(3)30(5)17(4)33)32-14-22(24(34)25(35)23(32)27(31)36)26-29-12-21(37-26)11-18-6-8-19(28)9-7-18/h6-9,12,14-16,20,35H,10-11,13H2,1-5H3/t16?,20-/m0/s1
InChIKeyXWJBXYAHJCFBQZ-FZCLLLDFSA-N
MW526.63 g/mol
LogP4.07
Rot. Bonds7

About N-[1-[(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]propan-2-yl]-N-methylacetamide

N-[1-[(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]propan-2-yl]-N-methylacetamide (PubChem CID 69087123) has the molecular formula C27H31FN4O4S and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[1-[(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]propan-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[(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]propan-2-yl]-N-methylacetamide
PubChem CID69087123
Molecular FormulaC27H31FN4O4S
Molecular Weight526.63 g/mol
Exact Mass526.21
IUPAC NameN-[1-[(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]propan-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C(C)C[C@H]1CN(C(C)C)C(=O)c2c(O)c(=O)c(-c3ncc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C27H31FN4O4S/c1-15(2)31-13-20(10-16(3)30(5)17(4)33)32-14-22(24(34)25(35)23(32)27(31)36)26-29-12-21(37-26)11-18-6-8-19(28)9-7-18/h6-9,12,14-16,20,35H,10-11,13H2,1-5H3/t16?,20-/m0/s1
InChIKeyXWJBXYAHJCFBQZ-FZCLLLDFSA-N
XLogP4.07
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[(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]propan-2-yl]-N-methylacetamide with MolForge

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Related Compounds

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
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
(4R)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-[(1R)-1-methoxyethyl]-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69087052
7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(2-oxopropyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086837
7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086715
(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-N,4-dimethyl-1,8-dioxo-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-4-carboxamide
CID 69086910
2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 69086765
N-ethyl-N-[2-[(4S)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]ethyl]-2-methylpropanamide
CID 69087090
(4R)-2-[(1S)-1-cyclopropylethyl]-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-N,N,4-trimethyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide
CID 69086953
(4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
CID 152863221
(4R)-2-[(1R)-1-cyclopropylethyl]-N-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide
CID 69086961
(4S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-N,N,4-trimethyl-1,8-dioxo-3H-pyrido[1,2-a]pyrazine-4-carboxamide
CID 69086929

Frequently Asked Questions

What is the IUPAC name of N-[1-[(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]propan-2-yl]-N-methylacetamide?
The IUPAC name of N-[1-[(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]propan-2-yl]-N-methylacetamide (CID 69087123) is N-[1-[(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]propan-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[(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]propan-2-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[(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]propan-2-yl]-N-methylacetamide is CC(=O)N(C)C(C)C[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-[1-[(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]propan-2-yl]-N-methylacetamide?
The InChIKey is XWJBXYAHJCFBQZ-FZCLLLDFSA-N. The full InChI is InChI=1S/C27H31FN4O4S/c1-15(2)31-13-20(10-16(3)30(5)17(4)33)32-14-22(24(34)25(35)23(32)27(31)36)26-29-12-21(37-26)11-18-6-8-19(28)9-7-18/h6-9,12,14-16,20,35H,10-11,13H2,1-5H3/t16?,20-/m0/s1.
What are the key properties of N-[1-[(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]propan-2-yl]-N-methylacetamide?
N-[1-[(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]propan-2-yl]-N-methylacetamide has a molecular weight of 526.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(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]propan-2-yl]-N-methylacetamide is sourced from PubChem (CID 69087123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).