7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

C23H27ClN4O5S2 — CID 10143560

IUPAC7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)/C=C/c3ccc(Cl)s3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2
InChIInChI=1S/C23H27ClN4O5S2/c1-32-17-23-16-27(35(30,31)13-6-19-2-3-20(24)34-19)14-21(29)28(23)15-22(33-23)7-11-26(12-8-22)18-4-9-25-10-5-18/h2-6,9-10,13H,7-8,11-12,14-17H2,1H3/b13-6+
InChIKeyWMBJQJDFBFXCST-AWNIVKPZSA-N
MW539.08 g/mol
LogP2.65
Rot. Bonds6

About 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one

7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (PubChem CID 10143560) has the molecular formula C23H27ClN4O5S2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
PubChem CID10143560
Molecular FormulaC23H27ClN4O5S2
Molecular Weight539.08 g/mol
Exact Mass538.11
IUPAC Name7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one
SMILESCOCC12CN(S(=O)(=O)/C=C/c3ccc(Cl)s3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2
InChIInChI=1S/C23H27ClN4O5S2/c1-32-17-23-16-27(35(30,31)13-6-19-2-3-20(24)34-19)14-21(29)28(23)15-22(33-23)7-11-26(12-8-22)18-4-9-25-10-5-18/h2-6,9-10,13H,7-8,11-12,14-17H2,1H3/b13-6+
InChIKeyWMBJQJDFBFXCST-AWNIVKPZSA-N
XLogP2.65
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The IUPAC name of 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one (CID 10143560) is 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one.
What is the SMILES notation for 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The canonical SMILES for 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is COCC12CN(S(=O)(=O)/C=C/c3ccc(Cl)s3)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2.
What is the InChIKey of 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
The InChIKey is WMBJQJDFBFXCST-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H27ClN4O5S2/c1-32-17-23-16-27(35(30,31)13-6-19-2-3-20(24)34-19)14-21(29)28(23)15-22(33-23)7-11-26(12-8-22)18-4-9-25-10-5-18/h2-6,9-10,13H,7-8,11-12,14-17H2,1H3/b13-6+.
What are the key properties of 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one?
7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one has a molecular weight of 539.08 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-5-one is sourced from PubChem (CID 10143560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).