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

C26H34N4O3S — CID 58762723

IUPAC2-(3-cyclohexylpropyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C26H34N4O3S/c31-21-17-26(20-10-4-5-11-20,14-6-9-18-7-2-1-3-8-18)33-24(32)22(21)34-25-28-23(29-30-25)19-12-15-27-16-13-19/h12-13,15-16,18,20,31H,1-11,14,17H2,(H,28,29,30)
InChIKeyDIKVPIPSLJVBGY-UHFFFAOYSA-N
MW482.65 g/mol
LogP6.35
Rot. Bonds8

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

2-(3-cyclohexylpropyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (PubChem CID 58762723) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-(3-cyclohexylpropyl)-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-(3-cyclohexylpropyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
PubChem CID58762723
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name2-(3-cyclohexylpropyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one
SMILESO=C1OC(CCCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C26H34N4O3S/c31-21-17-26(20-10-4-5-11-20,14-6-9-18-7-2-1-3-8-18)33-24(32)22(21)34-25-28-23(29-30-25)19-12-15-27-16-13-19/h12-13,15-16,18,20,31H,1-11,14,17H2,(H,28,29,30)
InChIKeyDIKVPIPSLJVBGY-UHFFFAOYSA-N
XLogP6.35
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylpropyl)-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-(3-cyclohexylpropyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one (CID 58762723) is 2-(3-cyclohexylpropyl)-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-(3-cyclohexylpropyl)-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-(3-cyclohexylpropyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one is O=C1OC(CCCC2CCCCC2)(C2CCCC2)CC(O)=C1Sc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 2-(3-cyclohexylpropyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
The InChIKey is DIKVPIPSLJVBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S/c31-21-17-26(20-10-4-5-11-20,14-6-9-18-7-2-1-3-8-18)33-24(32)22(21)34-25-28-23(29-30-25)19-12-15-27-16-13-19/h12-13,15-16,18,20,31H,1-11,14,17H2,(H,28,29,30).
What are the key properties of 2-(3-cyclohexylpropyl)-2-cyclopentyl-4-hydroxy-5-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-3H-pyran-6-one?
2-(3-cyclohexylpropyl)-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 482.65 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylpropyl)-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 58762723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).