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

C14H19N3OS — CID 66234832

IUPAC4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
SMILESCc1ccc(-c2nnc(CSCCC(C)N)o2)cc1
InChIInChI=1S/C14H19N3OS/c1-10-3-5-12(6-4-10)14-17-16-13(18-14)9-19-8-7-11(2)15/h3-6,11H,7-9,15H2,1-2H3
InChIKeyFNHAGZDNNAMISG-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.02
Rot. Bonds6

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

4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine (PubChem CID 66234832) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
PubChem CID66234832
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
SMILESCc1ccc(-c2nnc(CSCCC(C)N)o2)cc1
InChIInChI=1S/C14H19N3OS/c1-10-3-5-12(6-4-10)14-17-16-13(18-14)9-19-8-7-11(2)15/h3-6,11H,7-9,15H2,1-2H3
InChIKeyFNHAGZDNNAMISG-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propan-1-amine
CID 66217802
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66103847
1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-amine
CID 84671547
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104448
2-ethyl-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 18130665
2-ethylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35766151
2-(4-methylphenyl)-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 46602188
2-(4-methylphenyl)-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 38834157
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]propanoic acid
CID 43238084
2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol
CID 111469888
1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]propan-2-amine
CID 66218968

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine (CID 66234832) is 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine is Cc1ccc(-c2nnc(CSCCC(C)N)o2)cc1.
What is the InChIKey of 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine?
The InChIKey is FNHAGZDNNAMISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10-3-5-12(6-4-10)14-17-16-13(18-14)9-19-8-7-11(2)15/h3-6,11H,7-9,15H2,1-2H3.
What are the key properties of 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine?
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine has a molecular weight of 277.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66234832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).