(4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C24H27FN4O3S — CID 69086877

IUPAC(4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1C[C@H](C(C)(C)C)n2cc(-c3nnc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C1=O
InChIInChI=1S/C24H27FN4O3S/c1-13(2)28-12-17(24(3,4)5)29-11-16(20(30)21(31)19(29)23(28)32)22-27-26-18(33-22)10-14-6-8-15(25)9-7-14/h6-9,11,13,17,31H,10,12H2,1-5H3/t17-/m1/s1
InChIKeyFUCJZOSGCMOBBY-QGZVFWFLSA-N
MW470.57 g/mol
LogP4.25
Rot. Bonds4

About (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

(4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 69086877) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID69086877
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name(4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1C[C@H](C(C)(C)C)n2cc(-c3nnc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C1=O
InChIInChI=1S/C24H27FN4O3S/c1-13(2)28-12-17(24(3,4)5)29-11-16(20(30)21(31)19(29)23(28)32)22-27-26-18(33-22)10-14-6-8-15(25)9-7-14/h6-9,11,13,17,31H,10,12H2,1-5H3/t17-/m1/s1
InChIKeyFUCJZOSGCMOBBY-QGZVFWFLSA-N
XLogP4.25
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 69086877) is (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CC(C)N1C[C@H](C(C)(C)C)n2cc(-c3nnc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C1=O.
What is the InChIKey of (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is FUCJZOSGCMOBBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-13(2)28-12-17(24(3,4)5)29-11-16(20(30)21(31)19(29)23(28)32)22-27-26-18(33-22)10-14-6-8-15(25)9-7-14/h6-9,11,13,17,31H,10,12H2,1-5H3/t17-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
(4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 470.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 69086877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).