3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

C13H25N3OS — CID 65284905

IUPAC3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCSCc1noc(CCC(C)(C)CCN)n1
InChIInChI=1S/C13H25N3OS/c1-4-9-18-10-11-15-12(17-16-11)5-6-13(2,3)7-8-14/h4-10,14H2,1-3H3
InChIKeyQWMWWADJXMUMJI-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.02
Rot. Bonds9

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

3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 65284905) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID65284905
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCCCSCc1noc(CCC(C)(C)CCN)n1
InChIInChI=1S/C13H25N3OS/c1-4-9-18-10-11-15-12(17-16-11)5-6-13(2,3)7-8-14/h4-10,14H2,1-3H3
InChIKeyQWMWWADJXMUMJI-UHFFFAOYSA-N
XLogP3.02
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65129672
4,4-dimethyl-3-[2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65130040
2-methyl-N-[[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 65134879
4-methyl-3-[2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]pentan-1-amine
CID 65129679
N-methyl-1-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65129866
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propan-1-amine
CID 66220275
2-methoxy-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 103157726
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butan-2-amine
CID 66228488
2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249524
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
5-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 107501897
2-(3-butyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 79002327

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 65284905) is 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CCCSCc1noc(CCC(C)(C)CCN)n1.
What is the InChIKey of 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is QWMWWADJXMUMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-9-18-10-11-15-12(17-16-11)5-6-13(2,3)7-8-14/h4-10,14H2,1-3H3.
What are the key properties of 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 65284905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).