5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole

C14H17N3OS — CID 65141902

IUPAC5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CSc3ccccc3)no2)CCCN1
InChIInChI=1S/C14H17N3OS/c1-14(8-5-9-15-14)13-16-12(17-18-13)10-19-11-6-3-2-4-7-11/h2-4,6-7,15H,5,8-10H2,1H3
InChIKeyRXMYERGMSPJFQL-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.96
Rot. Bonds4

About 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole

5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 65141902) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID65141902
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CSc3ccccc3)no2)CCCN1
InChIInChI=1S/C14H17N3OS/c1-14(8-5-9-15-14)13-16-12(17-18-13)10-19-11-6-3-2-4-7-11/h2-4,6-7,15H,5,8-10H2,1H3
InChIKeyRXMYERGMSPJFQL-UHFFFAOYSA-N
XLogP2.96
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-methylphenyl)sulfanylmethyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 104597617
3-[(2-bromophenyl)sulfanylmethyl]-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 66144999
N,N-dimethyl-1-[5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 79078362
2-[5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]-N-phenylacetamide
CID 120838572
3-[(3-methylphenyl)sulfanylmethyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 66111772
5-(2-ethylpyrrolidin-2-yl)-3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 83060391
3-[(3-chlorophenyl)sulfanylmethyl]-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 66147845
3-[(4-fluorophenyl)sulfanylmethyl]-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 66071141
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66111376
5-(2-methylpiperidin-2-yl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazole
CID 104597566
3-[(6-methoxy-3-pyridinyl)methyl]-5-(2-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 104597636
5-(3-ethylpyrrolidin-3-yl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66111381

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole (CID 65141902) is 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole is CC1(c2nc(CSc3ccccc3)no2)CCCN1.
What is the InChIKey of 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is RXMYERGMSPJFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(8-5-9-15-14)13-16-12(17-18-13)10-19-11-6-3-2-4-7-11/h2-4,6-7,15H,5,8-10H2,1H3.
What are the key properties of 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 275.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrrolidin-2-yl)-3-(phenylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 65141902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).