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

C15H21N3OS — CID 82845856

IUPAC5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCc1ccccc1SCc1noc(CCCC(C)N)n1
InChIInChI=1S/C15H21N3OS/c1-11-6-3-4-8-13(11)20-10-14-17-15(19-18-14)9-5-7-12(2)16/h3-4,6,8,12H,5,7,9-10,16H2,1-2H3
InChIKeyFYMWASLCBHZZMY-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.34
Rot. Bonds7

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

5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 82845856) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID82845856
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCc1ccccc1SCc1noc(CCCC(C)N)n1
InChIInChI=1S/C15H21N3OS/c1-11-6-3-4-8-13(11)20-10-14-17-15(19-18-14)9-5-7-12(2)16/h3-4,6,8,12H,5,7,9-10,16H2,1-2H3
InChIKeyFYMWASLCBHZZMY-UHFFFAOYSA-N
XLogP3.34
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82846779
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720
5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464092
1-amino-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66094224
5-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847418
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
5-(1-chloroethyl)-3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66095451
(1R)-1-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909514
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
5-(2-methylphenyl)sulfanylpentan-2-amine
CID 64649281

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 82845856) is 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is Cc1ccccc1SCc1noc(CCCC(C)N)n1.
What is the InChIKey of 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is FYMWASLCBHZZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-6-3-4-8-13(11)20-10-14-17-15(19-18-14)9-5-7-12(2)16/h3-4,6,8,12H,5,7,9-10,16H2,1-2H3.
What are the key properties of 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 82845856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).