2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

C27H27N5O2S — CID 58546935

IUPAC2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESO=S(=O)(c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1)N1CCCCC1
InChIInChI=1S/C27H27N5O2S/c33-35(34,32-16-4-1-5-17-32)23-11-8-21(9-12-23)26-27(29-15-14-28-26)22-18-31(19-22)25-13-10-20-6-2-3-7-24(20)30-25/h2-3,6-15,22H,1,4-5,16-19H2
InChIKeyVLZDWHYPWQCWIT-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.47
Rot. Bonds5

About 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 58546935) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID58546935
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC Name2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESO=S(=O)(c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1)N1CCCCC1
InChIInChI=1S/C27H27N5O2S/c33-35(34,32-16-4-1-5-17-32)23-11-8-21(9-12-23)26-27(29-15-14-28-26)22-18-31(19-22)25-13-10-20-6-2-3-7-24(20)30-25/h2-3,6-15,22H,1,4-5,16-19H2
InChIKeyVLZDWHYPWQCWIT-UHFFFAOYSA-N
XLogP4.47
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline (CID 58546935) is 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is O=S(=O)(c1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1)N1CCCCC1.
What is the InChIKey of 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is VLZDWHYPWQCWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c33-35(34,32-16-4-1-5-17-32)23-11-8-21(9-12-23)26-27(29-15-14-28-26)22-18-31(19-22)25-13-10-20-6-2-3-7-24(20)30-25/h2-3,6-15,22H,1,4-5,16-19H2.
What are the key properties of 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 485.61 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-piperidin-1-ylsulfonylphenyl)pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 58546935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).