2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile

C14H21N3OS — CID 106924810

IUPAC2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile
SMILESCc1nc(SC(C)CC(C)(C#N)NC2CC2)oc1C
InChIInChI=1S/C14H21N3OS/c1-9(19-13-16-10(2)11(3)18-13)7-14(4,8-15)17-12-5-6-12/h9,12,17H,5-7H2,1-4H3
InChIKeyGFDGNHIHAXMPBM-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.20
Rot. Bonds6

About 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile

2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile (PubChem CID 106924810) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile
PubChem CID106924810
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile
SMILESCc1nc(SC(C)CC(C)(C#N)NC2CC2)oc1C
InChIInChI=1S/C14H21N3OS/c1-9(19-13-16-10(2)11(3)18-13)7-14(4,8-15)17-12-5-6-12/h9,12,17H,5-7H2,1-4H3
InChIKeyGFDGNHIHAXMPBM-UHFFFAOYSA-N
XLogP3.20
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile (CID 106924810) is 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile is Cc1nc(SC(C)CC(C)(C#N)NC2CC2)oc1C.
What is the InChIKey of 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile?
The InChIKey is GFDGNHIHAXMPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-9(19-13-16-10(2)11(3)18-13)7-14(4,8-15)17-12-5-6-12/h9,12,17H,5-7H2,1-4H3.
What are the key properties of 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile?
2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile has a molecular weight of 279.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpentanenitrile is sourced from PubChem (CID 106924810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).