2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C16H28N2OS — CID 79576846

IUPAC2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSC1CCOCC1
InChIInChI=1S/C16H28N2OS/c1-13(2)18-16(12-17)8-3-4-14(16)7-11-20-15-5-9-19-10-6-15/h13-15,18H,3-11H2,1-2H3
InChIKeyOCAIUXMXOJUWGU-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.35
Rot. Bonds6

About 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79576846) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79576846
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSC1CCOCC1
InChIInChI=1S/C16H28N2OS/c1-13(2)18-16(12-17)8-3-4-14(16)7-11-20-15-5-9-19-10-6-15/h13-15,18H,3-11H2,1-2H3
InChIKeyOCAIUXMXOJUWGU-UHFFFAOYSA-N
XLogP3.35
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-2-[2-(oxan-4-ylsulfanyl)ethyl]cyclopentane-1-carbonitrile
CID 79576589
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576433
2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79575836
2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576591
2-[2-[cyclopropyl(methyl)amino]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79565732
1-(propan-2-ylamino)-2-[2-[propan-2-yl(propyl)amino]ethyl]cyclopentane-1-carbonitrile
CID 79566113
2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79578175
2-[2-[cyclopropyl(propyl)amino]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79565740
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576841
2-(2-pentoxyethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576809
2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79577540
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577410

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79576846) is 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCCC1CCSC1CCOCC1.
What is the InChIKey of 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is OCAIUXMXOJUWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-13(2)18-16(12-17)8-3-4-14(16)7-11-20-15-5-9-19-10-6-15/h13-15,18H,3-11H2,1-2H3.
What are the key properties of 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 296.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-ylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).