N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine

C13H23N3OS — CID 65140557

IUPACN-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CSC2CCCCC2)no1
InChIInChI=1S/C13H23N3OS/c1-2-8-14-9-13-15-12(16-17-13)10-18-11-6-4-3-5-7-11/h11,14H,2-10H2,1H3
InChIKeyFQVQBZZJJVGNAB-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.14
Rot. Bonds7

About N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine

N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (PubChem CID 65140557) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
PubChem CID65140557
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CSC2CCCCC2)no1
InChIInChI=1S/C13H23N3OS/c1-2-8-14-9-13-15-12(16-17-13)10-18-11-6-4-3-5-7-11/h11,14H,2-10H2,1H3
InChIKeyFQVQBZZJJVGNAB-UHFFFAOYSA-N
XLogP3.14
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.14
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

3-(cyclopentylsulfanylmethyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 65140538
[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65141214
N-[1-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 65140152
5-(azetidin-3-ylmethyl)-3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazole
CID 65139664
5-(3-chloropropyl)-3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141260
4-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylthiolan-3-amine
CID 83192283
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60724943
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 65139873
2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482965
N-[[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 116743473
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 65144227
1-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 65140812

Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (CID 65140557) is N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is CCCNCc1nc(CSC2CCCCC2)no1.
What is the InChIKey of N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The InChIKey is FQVQBZZJJVGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-2-8-14-9-13-15-12(16-17-13)10-18-11-6-4-3-5-7-11/h11,14H,2-10H2,1H3.
What are the key properties of N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 65140557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).