1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one

C25H25ClN6OS — CID 166781377

IUPAC1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one
SMILESNc1nc(N2CCC3(CC2)Cc2ccccc2C3)cnc1Sc1ccnc(N2CCC2=O)c1Cl
InChIInChI=1S/C25H25ClN6OS/c26-21-18(5-9-28-23(21)32-10-6-20(32)33)34-24-22(27)30-19(15-29-24)31-11-7-25(8-12-31)13-16-3-1-2-4-17(16)14-25/h1-5,9,15H,6-8,10-14H2,(H2,27,30)
InChIKeyGYVFIWWKNZWQLH-UHFFFAOYSA-N
MW493.04 g/mol
LogP4.38
Rot. Bonds4

About 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one

1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one (PubChem CID 166781377) has the molecular formula C25H25ClN6OS and a molecular weight of 493.04 g/mol. Its IUPAC name is 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one.

Molecular Properties

Compound Name1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one
PubChem CID166781377
Molecular FormulaC25H25ClN6OS
Molecular Weight493.04 g/mol
Exact Mass492.15
IUPAC Name1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one
SMILESNc1nc(N2CCC3(CC2)Cc2ccccc2C3)cnc1Sc1ccnc(N2CCC2=O)c1Cl
InChIInChI=1S/C25H25ClN6OS/c26-21-18(5-9-28-23(21)32-10-6-20(32)33)34-24-22(27)30-19(15-29-24)31-11-7-25(8-12-31)13-16-3-1-2-4-17(16)14-25/h1-5,9,15H,6-8,10-14H2,(H2,27,30)
InChIKeyGYVFIWWKNZWQLH-UHFFFAOYSA-N
XLogP4.38
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.04
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one?
The IUPAC name of 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one (CID 166781377) is 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one.
What is the SMILES notation for 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one?
The canonical SMILES for 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one is Nc1nc(N2CCC3(CC2)Cc2ccccc2C3)cnc1Sc1ccnc(N2CCC2=O)c1Cl.
What is the InChIKey of 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one?
The InChIKey is GYVFIWWKNZWQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6OS/c26-21-18(5-9-28-23(21)32-10-6-20(32)33)34-24-22(27)30-19(15-29-24)31-11-7-25(8-12-31)13-16-3-1-2-4-17(16)14-25/h1-5,9,15H,6-8,10-14H2,(H2,27,30).
What are the key properties of 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one?
1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one has a molecular weight of 493.04 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-5-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylpyrazin-2-yl)sulfanyl-3-chloro-2-pyridinyl]azetidin-2-one is sourced from PubChem (CID 166781377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).