2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole

C26H44N2O2S — CID 174805514

IUPAC2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole
SMILESCCCCC1(SC2(CCCC)CCCCC2C2=NCCO2)CCCCC1C1=NCCO1
InChIInChI=1S/C26H44N2O2S/c1-3-5-13-25(15-9-7-11-21(25)23-27-17-19-29-23)31-26(14-6-4-2)16-10-8-12-22(26)24-28-18-20-30-24/h21-22H,3-20H2,1-2H3
InChIKeyQJICDBDQAMJHRR-UHFFFAOYSA-N
MW448.72 g/mol
LogP6.82
Rot. Bonds10

About 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole

2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole (PubChem CID 174805514) has the molecular formula C26H44N2O2S and a molecular weight of 448.72 g/mol. Its IUPAC name is 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole
PubChem CID174805514
Molecular FormulaC26H44N2O2S
Molecular Weight448.72 g/mol
Exact Mass448.31
IUPAC Name2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole
SMILESCCCCC1(SC2(CCCC)CCCCC2C2=NCCO2)CCCCC1C1=NCCO1
InChIInChI=1S/C26H44N2O2S/c1-3-5-13-25(15-9-7-11-21(25)23-27-17-19-29-23)31-26(14-6-4-2)16-10-8-12-22(26)24-28-18-20-30-24/h21-22H,3-20H2,1-2H3
InChIKeyQJICDBDQAMJHRR-UHFFFAOYSA-N
XLogP6.82
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole (CID 174805514) is 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole is CCCCC1(SC2(CCCC)CCCCC2C2=NCCO2)CCCCC1C1=NCCO1.
What is the InChIKey of 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is QJICDBDQAMJHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O2S/c1-3-5-13-25(15-9-7-11-21(25)23-27-17-19-29-23)31-26(14-6-4-2)16-10-8-12-22(26)24-28-18-20-30-24/h21-22H,3-20H2,1-2H3.
What are the key properties of 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole?
2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 448.72 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-2-[1-butyl-2-(4,5-dihydro-1,3-oxazol-2-yl)cyclohexyl]sulfanylcyclohexyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 174805514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).