4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine

C14H16ClN3O2S — CID 66249743

IUPAC4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine
SMILESCC1(c2nc(CSc3ccc(Cl)cc3)no2)COCC1N
InChIInChI=1S/C14H16ClN3O2S/c1-14(8-19-6-11(14)16)13-17-12(18-20-13)7-21-10-4-2-9(15)3-5-10/h2-5,11H,6-8,16H2,1H3
InChIKeyQLSXIGNUAMJKEZ-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.63
Rot. Bonds4

About 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine

4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine (PubChem CID 66249743) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine
PubChem CID66249743
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine
SMILESCC1(c2nc(CSc3ccc(Cl)cc3)no2)COCC1N
InChIInChI=1S/C14H16ClN3O2S/c1-14(8-19-6-11(14)16)13-17-12(18-20-13)7-21-10-4-2-9(15)3-5-10/h2-5,11H,6-8,16H2,1H3
InChIKeyQLSXIGNUAMJKEZ-UHFFFAOYSA-N
XLogP2.63
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine
CID 66250718
4-(3-butyl-1,2,4-oxadiazol-5-yl)-4-methyloxolan-3-amine
CID 79405959
[1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433795
4-methyl-4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66250519
4-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66249734
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428146
3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837079
4-methyl-4-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)oxolan-3-amine
CID 66249151
4-methyl-4-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66249155
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)-4-methyloxolan-3-amine
CID 66248370
(1R)-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904228

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine?
The IUPAC name of 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine (CID 66249743) is 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine?
The canonical SMILES for 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine is CC1(c2nc(CSc3ccc(Cl)cc3)no2)COCC1N.
What is the InChIKey of 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine?
The InChIKey is QLSXIGNUAMJKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-14(8-19-6-11(14)16)13-17-12(18-20-13)7-21-10-4-2-9(15)3-5-10/h2-5,11H,6-8,16H2,1H3.
What are the key properties of 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine?
4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine has a molecular weight of 325.82 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methyloxolan-3-amine is sourced from PubChem (CID 66249743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).