(3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione

C24H24FN3O4S — CID 147023345

IUPAC(3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione
SMILESCCC(=O)[C@]1(C)Cn2cc(-c3ncc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C(=O)N1CC
InChIInChI=1S/C24H24FN3O4S/c1-4-18(29)24(3)13-27-12-17(20(30)21(31)19(27)23(32)28(24)5-2)22-26-11-16(33-22)10-14-6-8-15(25)9-7-14/h6-9,11-12,31H,4-5,10,13H2,1-3H3/t24-/m0/s1
InChIKeyAWDPXGWSTDSUPQ-DEOSSOPVSA-N
MW469.54 g/mol
LogP3.62
Rot. Bonds6

About (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione

(3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 147023345) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione
PubChem CID147023345
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name(3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione
SMILESCCC(=O)[C@]1(C)Cn2cc(-c3ncc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C(=O)N1CC
InChIInChI=1S/C24H24FN3O4S/c1-4-18(29)24(3)13-27-12-17(20(30)21(31)19(27)23(32)28(24)5-2)22-26-11-16(33-22)10-14-6-8-15(25)9-7-14/h6-9,11-12,31H,4-5,10,13H2,1-3H3/t24-/m0/s1
InChIKeyAWDPXGWSTDSUPQ-DEOSSOPVSA-N
XLogP3.62
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione (CID 147023345) is (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione is CCC(=O)[C@]1(C)Cn2cc(-c3ncc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C(=O)N1CC.
What is the InChIKey of (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is AWDPXGWSTDSUPQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-4-18(29)24(3)13-27-12-17(20(30)21(31)19(27)23(32)28(24)5-2)22-26-11-16(33-22)10-14-6-8-15(25)9-7-14/h6-9,11-12,31H,4-5,10,13H2,1-3H3/t24-/m0/s1.
What are the key properties of (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione?
(3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 469.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-3-methyl-3-propanoyl-4H-pyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 147023345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).