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

C15H21N3OS — CID 66094435

IUPAC2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(C)(N)c1nc(CSc2ccccc2C)no1
InChIInChI=1S/C15H21N3OS/c1-4-9-15(3,16)14-17-13(18-19-14)10-20-12-8-6-5-7-11(12)2/h5-8H,4,9-10,16H2,1-3H3
InChIKeyYAHMAKSJRBXCKU-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.64
Rot. Bonds6

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

2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 66094435) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID66094435
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCCC(C)(N)c1nc(CSc2ccccc2C)no1
InChIInChI=1S/C15H21N3OS/c1-4-9-15(3,16)14-17-13(18-19-14)10-20-12-8-6-5-7-11(12)2/h5-8H,4,9-10,16H2,1-3H3
InChIKeyYAHMAKSJRBXCKU-UHFFFAOYSA-N
XLogP3.64
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66151736
N-tert-butyl-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-amine
CID 66098664
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65140957
2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799234
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224
N-ethyl-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66097623
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
1-cyclopropyl-1-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66052441
5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845856
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 66094435) is 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCCC(C)(N)c1nc(CSc2ccccc2C)no1.
What is the InChIKey of 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is YAHMAKSJRBXCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-4-9-15(3,16)14-17-13(18-19-14)10-20-12-8-6-5-7-11(12)2/h5-8H,4,9-10,16H2,1-3H3.
What are the key properties of 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 66094435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).