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

C15H21N3OS — CID 66111371

IUPAC2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCc1cccc(SCc2noc(CCC(C)(C)N)n2)c1
InChIInChI=1S/C15H21N3OS/c1-11-5-4-6-12(9-11)20-10-13-17-14(19-18-13)7-8-15(2,3)16/h4-6,9H,7-8,10,16H2,1-3H3
InChIKeyVWFRGTAUYARUKY-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.34
Rot. Bonds6

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

2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 66111371) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID66111371
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCc1cccc(SCc2noc(CCC(C)(C)N)n2)c1
InChIInChI=1S/C15H21N3OS/c1-11-5-4-6-12(9-11)20-10-13-17-14(19-18-13)7-8-15(2,3)16/h4-6,9H,7-8,10,16H2,1-3H3
InChIKeyVWFRGTAUYARUKY-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
N-ethyl-2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111957
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 66070111
5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642
N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66088002
2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799234
3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66087033
5-chloro-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66087015
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
3-[(3-methylphenyl)sulfanylmethyl]-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66111966
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601
2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 66110993

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 66111371) is 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is Cc1cccc(SCc2noc(CCC(C)(C)N)n2)c1.
What is the InChIKey of 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is VWFRGTAUYARUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-5-4-6-12(9-11)20-10-13-17-14(19-18-13)7-8-15(2,3)16/h4-6,9H,7-8,10,16H2,1-3H3.
What are the key properties of 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 66111371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).