[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate

C21H27ClN4O5S2 — CID 21455457

IUPAC[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate
SMILESCCCCCCS(=O)(=O)c1nnc(N2C(=O)N(C)CCC2OC(=O)c2cccc(CCl)c2)s1
InChIInChI=1S/C21H27ClN4O5S2/c1-3-4-5-6-12-33(29,30)20-24-23-19(32-20)26-17(10-11-25(2)21(26)28)31-18(27)16-9-7-8-15(13-16)14-22/h7-9,13,17H,3-6,10-12,14H2,1-2H3
InChIKeyPCFAXOZMIABJBP-UHFFFAOYSA-N
MW515.06 g/mol
LogP4.08
Rot. Bonds10

About [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate

[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate (PubChem CID 21455457) has the molecular formula C21H27ClN4O5S2 and a molecular weight of 515.06 g/mol. Its IUPAC name is [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate.

Molecular Properties

Compound Name[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate
PubChem CID21455457
Molecular FormulaC21H27ClN4O5S2
Molecular Weight515.06 g/mol
Exact Mass514.11
IUPAC Name[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate
SMILESCCCCCCS(=O)(=O)c1nnc(N2C(=O)N(C)CCC2OC(=O)c2cccc(CCl)c2)s1
InChIInChI=1S/C21H27ClN4O5S2/c1-3-4-5-6-12-33(29,30)20-24-23-19(32-20)26-17(10-11-25(2)21(26)28)31-18(27)16-9-7-8-15(13-16)14-22/h7-9,13,17H,3-6,10-12,14H2,1-2H3
InChIKeyPCFAXOZMIABJBP-UHFFFAOYSA-N
XLogP4.08
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.06
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate 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 [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate?
The IUPAC name of [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate (CID 21455457) is [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate.
What is the SMILES notation for [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate?
The canonical SMILES for [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate is CCCCCCS(=O)(=O)c1nnc(N2C(=O)N(C)CCC2OC(=O)c2cccc(CCl)c2)s1.
What is the InChIKey of [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate?
The InChIKey is PCFAXOZMIABJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O5S2/c1-3-4-5-6-12-33(29,30)20-24-23-19(32-20)26-17(10-11-25(2)21(26)28)31-18(27)16-9-7-8-15(13-16)14-22/h7-9,13,17H,3-6,10-12,14H2,1-2H3.
What are the key properties of [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate?
[3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate has a molecular weight of 515.06 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-hexylsulfonyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3-(chloromethyl)benzoate is sourced from PubChem (CID 21455457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).