3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine

C16H29N3OS — CID 65144475

IUPAC3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
SMILESCCNC(C)C(CC)c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C16H29N3OS/c1-4-14(12(3)17-5-2)16-18-15(19-20-16)11-21-13-9-7-6-8-10-13/h12-14,17H,4-11H2,1-3H3
InChIKeyPGCBPHAZDZADDF-UHFFFAOYSA-N
MW311.50 g/mol
LogP4.13
Rot. Bonds8

About 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine

3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine (PubChem CID 65144475) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine.

Molecular Properties

Compound Name3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
PubChem CID65144475
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC Name3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine
SMILESCCNC(C)C(CC)c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C16H29N3OS/c1-4-14(12(3)17-5-2)16-18-15(19-20-16)11-21-13-9-7-6-8-10-13/h12-14,17H,4-11H2,1-3H3
InChIKeyPGCBPHAZDZADDF-UHFFFAOYSA-N
XLogP4.13
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine?
The IUPAC name of 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine (CID 65144475) is 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine.
What is the SMILES notation for 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine?
The canonical SMILES for 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine is CCNC(C)C(CC)c1nc(CSC2CCCCC2)no1.
What is the InChIKey of 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine?
The InChIKey is PGCBPHAZDZADDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-4-14(12(3)17-5-2)16-18-15(19-20-16)11-21-13-9-7-6-8-10-13/h12-14,17H,4-11H2,1-3H3.
What are the key properties of 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine?
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine has a molecular weight of 311.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-2-amine is sourced from PubChem (CID 65144475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).