1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine

C16H21N3OS — CID 79212212

IUPAC1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
SMILESNC1(c2noc(CSc3ccccc3)n2)CCCCCC1
InChIInChI=1S/C16H21N3OS/c17-16(10-6-1-2-7-11-16)15-18-14(20-19-15)12-21-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12,17H2
InChIKeyQHJBBBIJOKWMFC-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.87
Rot. Bonds4

About 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine

1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine (PubChem CID 79212212) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
PubChem CID79212212
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
SMILESNC1(c2noc(CSc3ccccc3)n2)CCCCCC1
InChIInChI=1S/C16H21N3OS/c17-16(10-6-1-2-7-11-16)15-18-14(20-19-15)12-21-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12,17H2
InChIKeyQHJBBBIJOKWMFC-UHFFFAOYSA-N
XLogP3.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(pyridin-4-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850989
1-[5-[(4-ethoxyphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851174
1-[5-[4-(phenylsulfanylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862646
1-[4-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2-fluorophenyl]ethanone
CID 120852660
2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione;hydrochloride
CID 120850991
1-[5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856620
1-[5-(2-phenoxyethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61352710
1-[5-[2-(2-fluorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852025
1-[5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851524
2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide;hydrochloride
CID 120855032
1-[5-(2-phenylethoxymethyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120857233
1-[5-[(4-phenylmethoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854824

Frequently Asked Questions

What is the IUPAC name of 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The IUPAC name of 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine (CID 79212212) is 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine.
What is the SMILES notation for 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The canonical SMILES for 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine is NC1(c2noc(CSc3ccccc3)n2)CCCCCC1.
What is the InChIKey of 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
The InChIKey is QHJBBBIJOKWMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c17-16(10-6-1-2-7-11-16)15-18-14(20-19-15)12-21-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12,17H2.
What are the key properties of 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine?
1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine has a molecular weight of 303.43 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine is sourced from PubChem (CID 79212212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).