3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole

C11H19N3OS — CID 65138278

IUPAC3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(C2CCNC2)n1
InChIInChI=1S/C11H19N3OS/c1-8(2)6-16-7-10-13-11(15-14-10)9-3-4-12-5-9/h8-9,12H,3-7H2,1-2H3
InChIKeyYJCBDNOKVRBFPN-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.04
Rot. Bonds5

About 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole

3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole (PubChem CID 65138278) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
PubChem CID65138278
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(C2CCNC2)n1
InChIInChI=1S/C11H19N3OS/c1-8(2)6-16-7-10-13-11(15-14-10)9-3-4-12-5-9/h8-9,12H,3-7H2,1-2H3
InChIKeyYJCBDNOKVRBFPN-UHFFFAOYSA-N
XLogP2.04
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 130747832
3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 65137538
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
N-methyl-4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 65137412
3-(ethylsulfanylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 65131299
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 65136880
3-(2-methylpropylsulfanylmethyl)-5-(2-piperidin-3-ylpropan-2-yl)-1,2,4-oxadiazole
CID 83197518
3-(cyclopentylsulfanylmethyl)-5-[(3S)-piperidin-3-yl]-1,2,4-oxadiazole
CID 104911863
3-ethyl-5-piperidin-3-yl-1,2,4-oxadiazole
CID 19886311
3-(2,2-dimethylpropyl)-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole
CID 96690532
5-[(2S)-2,3-dihydro-1H-indol-2-yl]-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 104899238
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-1,4-benzoxazine
CID 65137679

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole (CID 65138278) is 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole is CC(C)CSCc1noc(C2CCNC2)n1.
What is the InChIKey of 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The InChIKey is YJCBDNOKVRBFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-8(2)6-16-7-10-13-11(15-14-10)9-3-4-12-5-9/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole has a molecular weight of 241.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 65138278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).