2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine

C14H18ClN3OS — CID 66148470

IUPAC2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
SMILESCCNCC(C)c1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C14H18ClN3OS/c1-3-16-8-10(2)14-17-13(18-19-14)9-20-12-6-4-5-11(15)7-12/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyYSQLZOULQXPKRF-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.73
Rot. Bonds7

About 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine

2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine (PubChem CID 66148470) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
PubChem CID66148470
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
SMILESCCNCC(C)c1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C14H18ClN3OS/c1-3-16-8-10(2)14-17-13(18-19-14)9-20-12-6-4-5-11(15)7-12/h4-7,10,16H,3,8-9H2,1-2H3
InChIKeyYSQLZOULQXPKRF-UHFFFAOYSA-N
XLogP3.73
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
The IUPAC name of 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine (CID 66148470) is 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
The canonical SMILES for 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine is CCNCC(C)c1nc(CSc2cccc(Cl)c2)no1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
The InChIKey is YSQLZOULQXPKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-3-16-8-10(2)14-17-13(18-19-14)9-20-12-6-4-5-11(15)7-12/h4-7,10,16H,3,8-9H2,1-2H3.
What are the key properties of 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine?
2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine has a molecular weight of 311.84 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 66148470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).