[3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate

C20H22Cl4N4O3S — CID 21455419

IUPAC[3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate
SMILESCN1CCC(OC(=O)c2cc(Cl)c(Cl)c(Cl)c2)N(c2nnc(CCCCCCCl)s2)C1=O
InChIInChI=1S/C20H22Cl4N4O3S/c1-27-9-7-16(31-18(29)12-10-13(22)17(24)14(23)11-12)28(20(27)30)19-26-25-15(32-19)6-4-2-3-5-8-21/h10-11,16H,2-9H2,1H3
InChIKeyRJAMYUBJCAKSSJ-UHFFFAOYSA-N
MW540.30 g/mol
LogP6.28
Rot. Bonds9

About [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate

[3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate (PubChem CID 21455419) has the molecular formula C20H22Cl4N4O3S and a molecular weight of 540.30 g/mol. Its IUPAC name is [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate.

Molecular Properties

Compound Name[3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate
PubChem CID21455419
Molecular FormulaC20H22Cl4N4O3S
Molecular Weight540.30 g/mol
Exact Mass538.02
IUPAC Name[3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate
SMILESCN1CCC(OC(=O)c2cc(Cl)c(Cl)c(Cl)c2)N(c2nnc(CCCCCCCl)s2)C1=O
InChIInChI=1S/C20H22Cl4N4O3S/c1-27-9-7-16(31-18(29)12-10-13(22)17(24)14(23)11-12)28(20(27)30)19-26-25-15(32-19)6-4-2-3-5-8-21/h10-11,16H,2-9H2,1H3
InChIKeyRJAMYUBJCAKSSJ-UHFFFAOYSA-N
XLogP6.28
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.30
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate?
The IUPAC name of [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate (CID 21455419) is [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate.
What is the SMILES notation for [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate?
The canonical SMILES for [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate is CN1CCC(OC(=O)c2cc(Cl)c(Cl)c(Cl)c2)N(c2nnc(CCCCCCCl)s2)C1=O.
What is the InChIKey of [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate?
The InChIKey is RJAMYUBJCAKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl4N4O3S/c1-27-9-7-16(31-18(29)12-10-13(22)17(24)14(23)11-12)28(20(27)30)19-26-25-15(32-19)6-4-2-3-5-8-21/h10-11,16H,2-9H2,1H3.
What are the key properties of [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate?
[3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate has a molecular weight of 540.30 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(6-chlorohexyl)-1,3,4-thiadiazol-2-yl]-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate is sourced from PubChem (CID 21455419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).