2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one

C27H36N4O3S — CID 58762409

IUPAC2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCCCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C27H36N4O3S/c32-22-18-27(21-11-4-5-12-21,15-7-6-10-19-8-2-1-3-9-19)34-25(33)23(22)35-26-29-24(30-31-26)20-13-16-28-17-14-20/h13-14,16-17,19,21,32H,1-12,15,18H2,(H,29,30,31)
InChIKeyCDBRTELOXYEKRI-UHFFFAOYSA-N
MW496.68 g/mol
LogP6.74
Rot. Bonds9

About 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one

2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762409) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.

Molecular Properties

Compound Name2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762409
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC Name2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCCCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C27H36N4O3S/c32-22-18-27(21-11-4-5-12-21,15-7-6-10-19-8-2-1-3-9-19)34-25(33)23(22)35-26-29-24(30-31-26)20-13-16-28-17-14-20/h13-14,16-17,19,21,32H,1-12,15,18H2,(H,29,30,31)
InChIKeyCDBRTELOXYEKRI-UHFFFAOYSA-N
XLogP6.74
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The IUPAC name of 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762409) is 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one.
What is the SMILES notation for 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The canonical SMILES for 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is O=C1OC(CCCCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is CDBRTELOXYEKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c32-22-18-27(21-11-4-5-12-21,15-7-6-10-19-8-2-1-3-9-19)34-25(33)23(22)35-26-29-24(30-31-26)20-13-16-28-17-14-20/h13-14,16-17,19,21,32H,1-12,15,18H2,(H,29,30,31).
What are the key properties of 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one has a molecular weight of 496.68 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylbutyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is sourced from PubChem (CID 58762409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).