1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one

C16H20ClN5O4S — CID 23133430

IUPAC1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(CCn1cncn1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIInChI=1S/C16H20ClN5O4S/c17-13-1-2-16(19-9-13)26-15-4-7-22(8-5-15)27(24,25)10-14(23)3-6-21-12-18-11-20-21/h1-2,9,11-12,15H,3-8,10H2
InChIKeyCVWDSUXGESAMDO-UHFFFAOYSA-N
MW413.89 g/mol
LogP1.16
Rot. Bonds8

About 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one

1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 23133430) has the molecular formula C16H20ClN5O4S and a molecular weight of 413.89 g/mol. Its IUPAC name is 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID23133430
Molecular FormulaC16H20ClN5O4S
Molecular Weight413.89 g/mol
Exact Mass413.09
IUPAC Name1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(CCn1cncn1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1
InChIInChI=1S/C16H20ClN5O4S/c17-13-1-2-16(19-9-13)26-15-4-7-22(8-5-15)27(24,25)10-14(23)3-6-21-12-18-11-20-21/h1-2,9,11-12,15H,3-8,10H2
InChIKeyCVWDSUXGESAMDO-UHFFFAOYSA-N
XLogP1.16
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one (CID 23133430) is 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one is O=C(CCn1cncn1)CS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is CVWDSUXGESAMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O4S/c17-13-1-2-16(19-9-13)26-15-4-7-22(8-5-15)27(24,25)10-14(23)3-6-21-12-18-11-20-21/h1-2,9,11-12,15H,3-8,10H2.
What are the key properties of 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one?
1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 413.89 g/mol, XLogP of 1.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonyl-4-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 23133430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).