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

C25H32N4O3S — CID 58762544

IUPAC2-(2-cyclohexylethyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C25H32N4O3S/c30-20-16-25(19-8-4-5-9-19,13-10-17-6-2-1-3-7-17)32-23(31)21(20)33-24-27-22(28-29-24)18-11-14-26-15-12-18/h11-12,14-15,17,19,30H,1-10,13,16H2,(H,27,28,29)
InChIKeyMUOICYMOHIQAGH-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.96
Rot. Bonds7

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

2-(2-cyclohexylethyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762544) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762544
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name2-(2-cyclohexylethyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C25H32N4O3S/c30-20-16-25(19-8-4-5-9-19,13-10-17-6-2-1-3-7-17)32-23(31)21(20)33-24-27-22(28-29-24)18-11-14-26-15-12-18/h11-12,14-15,17,19,30H,1-10,13,16H2,(H,27,28,29)
InChIKeyMUOICYMOHIQAGH-UHFFFAOYSA-N
XLogP5.96
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762544) is 2-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-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-(2-cyclohexylethyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is O=C1OC(CCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 2-(2-cyclohexylethyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is MUOICYMOHIQAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c30-20-16-25(19-8-4-5-9-19,13-10-17-6-2-1-3-7-17)32-23(31)21(20)33-24-27-22(28-29-24)18-11-14-26-15-12-18/h11-12,14-15,17,19,30H,1-10,13,16H2,(H,27,28,29).
What are the key properties of 2-(2-cyclohexylethyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-(2-cyclohexylethyl)-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 468.62 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-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 58762544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).