6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile

C15H25N3OS — CID 106924815

IUPAC6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile
SMILESCc1nc(SCCCCC(C)(C#N)NC(C)C)oc1C
InChIInChI=1S/C15H25N3OS/c1-11(2)18-15(5,10-16)8-6-7-9-20-14-17-12(3)13(4)19-14/h11,18H,6-9H2,1-5H3
InChIKeyOFJXZGYQKXUPPE-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.83
Rot. Bonds8

About 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile

6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile (PubChem CID 106924815) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile.

Molecular Properties

Compound Name6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile
PubChem CID106924815
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile
SMILESCc1nc(SCCCCC(C)(C#N)NC(C)C)oc1C
InChIInChI=1S/C15H25N3OS/c1-11(2)18-15(5,10-16)8-6-7-9-20-14-17-12(3)13(4)19-14/h11,18H,6-9H2,1-5H3
InChIKeyOFJXZGYQKXUPPE-UHFFFAOYSA-N
XLogP3.83
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.83
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

2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbutanenitrile
CID 106924797
2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
CID 115383408
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106924769
2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanenitrile
CID 65043273
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butan-1-ol
CID 106923624
2-(cyclopropylamino)-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-ethylpentanenitrile
CID 106924825
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile
CID 104603725
N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2-methylpropan-2-amine
CID 106924288
2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile
CID 106924810
5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
CID 106925390
5-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 66104311
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 116535437

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile?
The IUPAC name of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile (CID 106924815) is 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile.
What is the SMILES notation for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile?
The canonical SMILES for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile is Cc1nc(SCCCCC(C)(C#N)NC(C)C)oc1C.
What is the InChIKey of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile?
The InChIKey is OFJXZGYQKXUPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-11(2)18-15(5,10-16)8-6-7-9-20-14-17-12(3)13(4)19-14/h11,18H,6-9H2,1-5H3.
What are the key properties of 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile?
6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile has a molecular weight of 295.45 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexanenitrile is sourced from PubChem (CID 106924815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).