8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene

C17H17Cl2N5OS — CID 135194194

IUPAC8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene
SMILESCC1=NC2(CCN(c3cnc(Sc4ccnc(Cl)c4Cl)cn3)CC2)CO1
InChIInChI=1S/C17H17Cl2N5OS/c1-11-23-17(10-25-11)3-6-24(7-4-17)13-8-22-14(9-21-13)26-12-2-5-20-16(19)15(12)18/h2,5,8-9H,3-4,6-7,10H2,1H3
InChIKeyQCJAMZRWFCYFEB-UHFFFAOYSA-N
MW410.33 g/mol
LogP4.12
Rot. Bonds3

About 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene

8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene (PubChem CID 135194194) has the molecular formula C17H17Cl2N5OS and a molecular weight of 410.33 g/mol. Its IUPAC name is 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene.

Molecular Properties

Compound Name8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene
PubChem CID135194194
Molecular FormulaC17H17Cl2N5OS
Molecular Weight410.33 g/mol
Exact Mass409.05
IUPAC Name8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene
SMILESCC1=NC2(CCN(c3cnc(Sc4ccnc(Cl)c4Cl)cn3)CC2)CO1
InChIInChI=1S/C17H17Cl2N5OS/c1-11-23-17(10-25-11)3-6-24(7-4-17)13-8-22-14(9-21-13)26-12-2-5-20-16(19)15(12)18/h2,5,8-9H,3-4,6-7,10H2,1H3
InChIKeyQCJAMZRWFCYFEB-UHFFFAOYSA-N
XLogP4.12
TPSA63.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene?
The IUPAC name of 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene (CID 135194194) is 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene.
What is the SMILES notation for 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene?
The canonical SMILES for 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene is CC1=NC2(CCN(c3cnc(Sc4ccnc(Cl)c4Cl)cn3)CC2)CO1.
What is the InChIKey of 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene?
The InChIKey is QCJAMZRWFCYFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5OS/c1-11-23-17(10-25-11)3-6-24(7-4-17)13-8-22-14(9-21-13)26-12-2-5-20-16(19)15(12)18/h2,5,8-9H,3-4,6-7,10H2,1H3.
What are the key properties of 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene?
8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene has a molecular weight of 410.33 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-2-methyl-3-oxa-1,8-diazaspiro[4.5]dec-1-ene is sourced from PubChem (CID 135194194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).