2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile

C12H23N3OS — CID 64726094

IUPAC2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile
SMILESCCNC(C)(C#N)CC(C)N1CCS(=O)CC1
InChIInChI=1S/C12H23N3OS/c1-4-14-12(3,10-13)9-11(2)15-5-7-17(16)8-6-15/h11,14H,4-9H2,1-3H3
InChIKeyONLWTTOYWSXZLO-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.72
Rot. Bonds5

About 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile

2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile (PubChem CID 64726094) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile
PubChem CID64726094
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile
SMILESCCNC(C)(C#N)CC(C)N1CCS(=O)CC1
InChIInChI=1S/C12H23N3OS/c1-4-14-12(3,10-13)9-11(2)15-5-7-17(16)8-6-15/h11,14H,4-9H2,1-3H3
InChIKeyONLWTTOYWSXZLO-UHFFFAOYSA-N
XLogP0.72
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile (CID 64726094) is 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile is CCNC(C)(C#N)CC(C)N1CCS(=O)CC1.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile?
The InChIKey is ONLWTTOYWSXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-4-14-12(3,10-13)9-11(2)15-5-7-17(16)8-6-15/h11,14H,4-9H2,1-3H3.
What are the key properties of 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile?
2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile has a molecular weight of 257.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pentanenitrile is sourced from PubChem (CID 64726094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).