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

C13H16ClN3OS — CID 66145752

IUPACN-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C13H16ClN3OS/c1-2-6-15-8-13-16-12(17-18-13)9-19-11-5-3-4-10(14)7-11/h3-5,7,15H,2,6,8-9H2,1H3
InChIKeyIQCSZQMDSXWGAY-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.51
Rot. Bonds7

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

N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (PubChem CID 66145752) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
PubChem CID66145752
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC NameN-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nc(CSc2cccc(Cl)c2)no1
InChIInChI=1S/C13H16ClN3OS/c1-2-6-15-8-13-16-12(17-18-13)9-19-11-5-3-4-10(14)7-11/h3-5,7,15H,2,6,8-9H2,1H3
InChIKeyIQCSZQMDSXWGAY-UHFFFAOYSA-N
XLogP3.51
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine (CID 66145752) is N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is CCCNCc1nc(CSc2cccc(Cl)c2)no1.
What is the InChIKey of N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
The InChIKey is IQCSZQMDSXWGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-2-6-15-8-13-16-12(17-18-13)9-19-11-5-3-4-10(14)7-11/h3-5,7,15H,2,6,8-9H2,1H3.
What are the key properties of N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine?
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine has a molecular weight of 297.81 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 66145752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).