4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine

C15H19N3O2S — CID 115292632

IUPAC4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESCc1ccccc1SCc1noc(C2(N)CCOCC2)n1
InChIInChI=1S/C15H19N3O2S/c1-11-4-2-3-5-12(11)21-10-13-17-14(20-18-13)15(16)6-8-19-9-7-15/h2-5H,6-10,16H2,1H3
InChIKeyAPGQOWHQBOLTTB-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.63
Rot. Bonds4

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

4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine (PubChem CID 115292632) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine.

Molecular Properties

Compound Name4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
PubChem CID115292632
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
SMILESCc1ccccc1SCc1noc(C2(N)CCOCC2)n1
InChIInChI=1S/C15H19N3O2S/c1-11-4-2-3-5-12(11)21-10-13-17-14(20-18-13)15(16)6-8-19-9-7-15/h2-5H,6-10,16H2,1H3
InChIKeyAPGQOWHQBOLTTB-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 ≤ 500305.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine
CID 115292627
1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66053210
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 66154272
4-(3-ethyl-1,2,4-oxadiazol-5-yl)oxan-4-amine
CID 115292520
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66111376
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66098664
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514
5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845856
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66094435
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464092

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The IUPAC name of 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine (CID 115292632) is 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine.
What is the SMILES notation for 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The canonical SMILES for 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine is Cc1ccccc1SCc1noc(C2(N)CCOCC2)n1.
What is the InChIKey of 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
The InChIKey is APGQOWHQBOLTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-11-4-2-3-5-12(11)21-10-13-17-14(20-18-13)15(16)6-8-19-9-7-15/h2-5H,6-10,16H2,1H3.
What are the key properties of 4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine?
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine has a molecular weight of 305.40 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-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]oxan-4-amine is sourced from PubChem (CID 115292632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).