1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide

C16H21N3O3S — CID 126837084

IUPAC1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide
SMILESCC(C)c1nc(COc2cccc(N=S3(=O)CCCC3)c2)no1
InChIInChI=1S/C16H21N3O3S/c1-12(2)16-17-15(18-22-16)11-21-14-7-5-6-13(10-14)19-23(20)8-3-4-9-23/h5-7,10,12H,3-4,8-9,11H2,1-2H3
InChIKeyFKRRPADLCMYYLR-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide

1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide (PubChem CID 126837084) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide.

Molecular Properties

Compound Name1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide
PubChem CID126837084
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide
SMILESCC(C)c1nc(COc2cccc(N=S3(=O)CCCC3)c2)no1
InChIInChI=1S/C16H21N3O3S/c1-12(2)16-17-15(18-22-16)11-21-14-7-5-6-13(10-14)19-23(20)8-3-4-9-23/h5-7,10,12H,3-4,8-9,11H2,1-2H3
InChIKeyFKRRPADLCMYYLR-UHFFFAOYSA-N
XLogP3.67
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide with MolForge

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Related Compounds

(1R)-1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 55188676
5-propan-2-yl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 63362147
3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 63362112
3-[(2-cyclopropyl-4-pyridinyl)oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 138049382
3-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120893768
(1R)-1-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanol
CID 78930415
(1R)-1-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 78933139
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalen-2-ol
CID 61497370
(1S)-1-[2-fluoro-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107718894
(1R)-1-[2-fluoro-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanol
CID 107719931
5-[(1S)-1-cyclopropylethyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 99818778
1-[2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 61497359

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide?
The IUPAC name of 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide (CID 126837084) is 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide.
What is the SMILES notation for 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide?
The canonical SMILES for 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide is CC(C)c1nc(COc2cccc(N=S3(=O)CCCC3)c2)no1.
What is the InChIKey of 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide?
The InChIKey is FKRRPADLCMYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(2)16-17-15(18-22-16)11-21-14-7-5-6-13(10-14)19-23(20)8-3-4-9-23/h5-7,10,12H,3-4,8-9,11H2,1-2H3.
What are the key properties of 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide?
1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide has a molecular weight of 335.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]iminothiolane 1-oxide is sourced from PubChem (CID 126837084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).