[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine

C14H19N3OS — CID 65137321

IUPAC[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESCCC(C)SCc1noc(-c2ccc(CN)cc2)n1
InChIInChI=1S/C14H19N3OS/c1-3-10(2)19-9-13-16-14(18-17-13)12-6-4-11(8-15)5-7-12/h4-7,10H,3,8-9,15H2,1-2H3
InChIKeyBVCGZLMXQIVKRS-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.23
Rot. Bonds6

About [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine

[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine (PubChem CID 65137321) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
PubChem CID65137321
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESCCC(C)SCc1noc(-c2ccc(CN)cc2)n1
InChIInChI=1S/C14H19N3OS/c1-3-10(2)19-9-13-16-14(18-17-13)12-6-4-11(8-15)5-7-12/h4-7,10H,3,8-9,15H2,1-2H3
InChIKeyBVCGZLMXQIVKRS-UHFFFAOYSA-N
XLogP3.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine with MolForge

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Related Compounds

2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65136833
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
2-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66217891
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65136886
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137061
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
[4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 61392982
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209228
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 65137477
2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 65141616

Frequently Asked Questions

What is the IUPAC name of [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The IUPAC name of [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine (CID 65137321) is [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The canonical SMILES for [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine is CCC(C)SCc1noc(-c2ccc(CN)cc2)n1.
What is the InChIKey of [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The InChIKey is BVCGZLMXQIVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-3-10(2)19-9-13-16-14(18-17-13)12-6-4-11(8-15)5-7-12/h4-7,10H,3,8-9,15H2,1-2H3.
What are the key properties of [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine has a molecular weight of 277.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine is sourced from PubChem (CID 65137321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).