3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole

C15H18ClN3OS — CID 66153307

IUPAC3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(CSc3ccccc3Cl)no2)CCNC1
InChIInChI=1S/C15H18ClN3OS/c1-2-15(7-8-17-10-15)14-18-13(19-20-14)9-21-12-6-4-3-5-11(12)16/h3-6,17H,2,7-10H2,1H3
InChIKeyGWHGVCMXVCYBOJ-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.66
Rot. Bonds5

About 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 66153307) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID66153307
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCC1(c2nc(CSc3ccccc3Cl)no2)CCNC1
InChIInChI=1S/C15H18ClN3OS/c1-2-15(7-8-17-10-15)14-18-13(19-20-14)9-21-12-6-4-3-5-11(12)16/h3-6,17H,2,7-10H2,1H3
InChIKeyGWHGVCMXVCYBOJ-UHFFFAOYSA-N
XLogP3.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 66153307) is 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole is CCC1(c2nc(CSc3ccccc3Cl)no2)CCNC1.
What is the InChIKey of 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is GWHGVCMXVCYBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-2-15(7-8-17-10-15)14-18-13(19-20-14)9-21-12-6-4-3-5-11(12)16/h3-6,17H,2,7-10H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 323.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfanylmethyl]-5-(3-ethylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 66153307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).