3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole

C16H21N3OS — CID 106983519

IUPAC3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(C3(C(C)C)CCNC3)n2)cc1
InChIInChI=1S/C16H21N3OS/c1-11(2)16(8-9-17-10-16)15-18-14(19-20-15)12-4-6-13(21-3)7-5-12/h4-7,11,17H,8-10H2,1-3H3
InChIKeySXYUYBSPJHGBKZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.35
Rot. Bonds4

About 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 106983519) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID106983519
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCSc1ccc(-c2noc(C3(C(C)C)CCNC3)n2)cc1
InChIInChI=1S/C16H21N3OS/c1-11(2)16(8-9-17-10-16)15-18-14(19-20-15)12-4-6-13(21-3)7-5-12/h4-7,11,17H,8-10H2,1-3H3
InChIKeySXYUYBSPJHGBKZ-UHFFFAOYSA-N
XLogP3.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-fluorophenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983391
3-(2-methylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983333
3-(3-methyl-4-pyridinyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983458
3-butan-2-yl-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983393
5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983360
[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 106847445
3-methyl-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 106847195
5-(3-propan-2-ylpyrrolidin-3-yl)-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 106983380
3-(4-methylphenyl)-5-(4-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 63123728
(1S)-1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847309
1-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106847341
3-(cyclopentylsulfanylmethyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 106983407

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 106983519) is 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole is CSc1ccc(-c2noc(C3(C(C)C)CCNC3)n2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is SXYUYBSPJHGBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)16(8-9-17-10-16)15-18-14(19-20-15)12-4-6-13(21-3)7-5-12/h4-7,11,17H,8-10H2,1-3H3.
What are the key properties of 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 303.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-5-(3-propan-2-ylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106983519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).