5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine

C12H21N3O3S2 — CID 103359241

IUPAC5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCC1CCCOC1
InChIInChI=1S/C12H21N3O3S2/c1-2-6-20(16,17)10-11(13)15-19-12(10)14-7-9-4-3-5-18-8-9/h9,14H,2-8H2,1H3,(H2,13,15)
InChIKeyKXYISBXXHZORNA-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.75
Rot. Bonds6

About 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine

5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine (PubChem CID 103359241) has the molecular formula C12H21N3O3S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine
PubChem CID103359241
Molecular FormulaC12H21N3O3S2
Molecular Weight319.45 g/mol
Exact Mass319.10
IUPAC Name5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine
SMILESCCCS(=O)(=O)c1c(N)nsc1NCC1CCCOC1
InChIInChI=1S/C12H21N3O3S2/c1-2-6-20(16,17)10-11(13)15-19-12(10)14-7-9-4-3-5-18-8-9/h9,14H,2-8H2,1H3,(H2,13,15)
InChIKeyKXYISBXXHZORNA-UHFFFAOYSA-N
XLogP1.75
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine 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 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine?
The IUPAC name of 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine (CID 103359241) is 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine?
The canonical SMILES for 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine is CCCS(=O)(=O)c1c(N)nsc1NCC1CCCOC1.
What is the InChIKey of 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine?
The InChIKey is KXYISBXXHZORNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S2/c1-2-6-20(16,17)10-11(13)15-19-12(10)14-7-9-4-3-5-18-8-9/h9,14H,2-8H2,1H3,(H2,13,15).
What are the key properties of 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine?
5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine has a molecular weight of 319.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(oxan-3-ylmethyl)-4-propylsulfonyl-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103359241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).