7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one

C28H27F2N5O3S — CID 123804557

IUPAC7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCNCC2)CN2C=C(c3nnc(Cc4ccc(F)cc4F)s3)C(O)C(OCc3ccccc3)=C12
InChIInChI=1S/C28H27F2N5O3S/c29-19-7-6-18(21(30)13-19)12-22-33-34-27(39-22)20-14-35-16-28(8-10-31-11-9-28)32-26(37)23(35)25(24(20)36)38-15-17-4-2-1-3-5-17/h1-7,13-14,24,31,36H,8-12,15-16H2,(H,32,37)
InChIKeyZADGLNFJLUZQCX-UHFFFAOYSA-N
MW551.62 g/mol
LogP3.10
Rot. Bonds6

About 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one

7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one (PubChem CID 123804557) has the molecular formula C28H27F2N5O3S and a molecular weight of 551.62 g/mol. Its IUPAC name is 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one
PubChem CID123804557
Molecular FormulaC28H27F2N5O3S
Molecular Weight551.62 g/mol
Exact Mass551.18
IUPAC Name7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCNCC2)CN2C=C(c3nnc(Cc4ccc(F)cc4F)s3)C(O)C(OCc3ccccc3)=C12
InChIInChI=1S/C28H27F2N5O3S/c29-19-7-6-18(21(30)13-19)12-22-33-34-27(39-22)20-14-35-16-28(8-10-31-11-9-28)32-26(37)23(35)25(24(20)36)38-15-17-4-2-1-3-5-17/h1-7,13-14,24,31,36H,8-12,15-16H2,(H,32,37)
InChIKeyZADGLNFJLUZQCX-UHFFFAOYSA-N
XLogP3.10
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one with MolForge

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Related Compounds

(1'S,5'R,6'S)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,6'-dimethyl-5-phenylmethoxyspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione
CID 130253220
methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate
CID 130253319
7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4'-methoxy-2-methylspiro[9,9a-dihydro-4H-pyrido[1,2-a]pyrazine-3,1'-cyclohexane]-1,8-dione
CID 139374745
3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-6-hydroxy-3-methyl-4-oxo-5-phenylmethoxyspiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-oxolane]-1-yl]propylphosphonic acid
CID 146554777
(1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione
CID 90245076
5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-N-ethyl-3-hydroxy-N-(3-methylsulfonyl-3,7-diazabicyclo[4.2.0]octan-6-yl)-4-oxo-1H-pyridin-1-ium-2-carboxamide
CID 144870935
N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
CID 126581351
N-[(4-fluorophenyl)methyl]-11-hydroxy-8-oxo-10-phenylmethoxy-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130400210
5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-[[1-(dimethylamino)-4-methoxycyclohexyl]methyl]-3-hydroxy-4-oxopyridine-2-carbaldehyde
CID 139374744
7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1',4-dimethylspiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252316
(3R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086803
tert-butyl N-[5-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-formyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-methylcarbamate;N-methylethanamine
CID 144651357

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one?
The IUPAC name of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one (CID 123804557) is 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one.
What is the SMILES notation for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one?
The canonical SMILES for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one is O=C1NC2(CCNCC2)CN2C=C(c3nnc(Cc4ccc(F)cc4F)s3)C(O)C(OCc3ccccc3)=C12.
What is the InChIKey of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one?
The InChIKey is ZADGLNFJLUZQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3S/c29-19-7-6-18(21(30)13-19)12-22-33-34-27(39-22)20-14-35-16-28(8-10-31-11-9-28)32-26(37)23(35)25(24(20)36)38-15-17-4-2-1-3-5-17/h1-7,13-14,24,31,36H,8-12,15-16H2,(H,32,37).
What are the key properties of 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one?
7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one has a molecular weight of 551.62 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-hydroxy-9-phenylmethoxyspiro[4,8-dihydro-2H-pyrido[1,2-a]pyrazine-3,4'-piperidine]-1-one is sourced from PubChem (CID 123804557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).