N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine

C18H31N3OS — CID 154795040

IUPACN-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine
SMILESCC(C)c1nc(C2(NCCSC3CCCCC3)CCCC2)no1
InChIInChI=1S/C18H31N3OS/c1-14(2)16-20-17(21-22-16)18(10-6-7-11-18)19-12-13-23-15-8-4-3-5-9-15/h14-15,19H,3-13H2,1-2H3
InChIKeyDTXNSDRVMBNVCP-UHFFFAOYSA-N
MW337.53 g/mol
LogP4.62
Rot. Bonds7

About N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine

N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine (PubChem CID 154795040) has the molecular formula C18H31N3OS and a molecular weight of 337.53 g/mol. Its IUPAC name is N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine.

Molecular Properties

Compound NameN-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine
PubChem CID154795040
Molecular FormulaC18H31N3OS
Molecular Weight337.53 g/mol
Exact Mass337.22
IUPAC NameN-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine
SMILESCC(C)c1nc(C2(NCCSC3CCCCC3)CCCC2)no1
InChIInChI=1S/C18H31N3OS/c1-14(2)16-20-17(21-22-16)18(10-6-7-11-18)19-12-13-23-15-8-4-3-5-9-15/h14-15,19H,3-13H2,1-2H3
InChIKeyDTXNSDRVMBNVCP-UHFFFAOYSA-N
XLogP4.62
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.62
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-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine?
The IUPAC name of N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine (CID 154795040) is N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine.
What is the SMILES notation for N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine?
The canonical SMILES for N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine is CC(C)c1nc(C2(NCCSC3CCCCC3)CCCC2)no1.
What is the InChIKey of N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine?
The InChIKey is DTXNSDRVMBNVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3OS/c1-14(2)16-20-17(21-22-16)18(10-6-7-11-18)19-12-13-23-15-8-4-3-5-9-15/h14-15,19H,3-13H2,1-2H3.
What are the key properties of N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine?
N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine has a molecular weight of 337.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylsulfanylethyl)-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine is sourced from PubChem (CID 154795040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).