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

C21H23Cl3N4O3S — CID 21481859

IUPAC[3-(5-cycloheptyl-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(C3CCCCCC3)s2)C1=O
InChIInChI=1S/C21H23Cl3N4O3S/c1-27-9-8-16(31-19(29)13-10-14(22)17(24)15(23)11-13)28(21(27)30)20-26-25-18(32-20)12-6-4-2-3-5-7-12/h10-12,16H,2-9H2,1H3
InChIKeyUSSPUALDLKYUMS-UHFFFAOYSA-N
MW517.87 g/mol
LogP6.38
Rot. Bonds4

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

[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate (PubChem CID 21481859) has the molecular formula C21H23Cl3N4O3S and a molecular weight of 517.87 g/mol. Its IUPAC name is [3-(5-cycloheptyl-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-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate
PubChem CID21481859
Molecular FormulaC21H23Cl3N4O3S
Molecular Weight517.87 g/mol
Exact Mass516.06
IUPAC Name[3-(5-cycloheptyl-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(C3CCCCCC3)s2)C1=O
InChIInChI=1S/C21H23Cl3N4O3S/c1-27-9-8-16(31-19(29)13-10-14(22)17(24)15(23)11-13)28(21(27)30)20-26-25-18(32-20)12-6-4-2-3-5-7-12/h10-12,16H,2-9H2,1H3
InChIKeyUSSPUALDLKYUMS-UHFFFAOYSA-N
XLogP6.38
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.87
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cycloheptyl-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-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate (CID 21481859) is [3-(5-cycloheptyl-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-cycloheptyl-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-cycloheptyl-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(C3CCCCCC3)s2)C1=O.
What is the InChIKey of [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate?
The InChIKey is USSPUALDLKYUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl3N4O3S/c1-27-9-8-16(31-19(29)13-10-14(22)17(24)15(23)11-13)28(21(27)30)20-26-25-18(32-20)12-6-4-2-3-5-7-12/h10-12,16H,2-9H2,1H3.
What are the key properties of [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate?
[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate has a molecular weight of 517.87 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 3,4,5-trichlorobenzoate is sourced from PubChem (CID 21481859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).