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

C17H17IN4O3S — CID 21481886

IUPAC[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate
SMILESCN1CCC(OC(=O)c2ccc(I)cc2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C17H17IN4O3S/c1-21-9-8-13(25-15(23)11-4-6-12(18)7-5-11)22(17(21)24)16-20-19-14(26-16)10-2-3-10/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyVHDSXRYQZLANMM-UHFFFAOYSA-N
MW484.32 g/mol
LogP3.47
Rot. Bonds4

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

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate (PubChem CID 21481886) has the molecular formula C17H17IN4O3S and a molecular weight of 484.32 g/mol. Its IUPAC name is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate
PubChem CID21481886
Molecular FormulaC17H17IN4O3S
Molecular Weight484.32 g/mol
Exact Mass484.01
IUPAC Name[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate
SMILESCN1CCC(OC(=O)c2ccc(I)cc2)N(c2nnc(C3CC3)s2)C1=O
InChIInChI=1S/C17H17IN4O3S/c1-21-9-8-13(25-15(23)11-4-6-12(18)7-5-11)22(17(21)24)16-20-19-14(26-16)10-2-3-10/h4-7,10,13H,2-3,8-9H2,1H3
InChIKeyVHDSXRYQZLANMM-UHFFFAOYSA-N
XLogP3.47
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate?
The IUPAC name of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate (CID 21481886) is [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate.
What is the SMILES notation for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate?
The canonical SMILES for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate is CN1CCC(OC(=O)c2ccc(I)cc2)N(c2nnc(C3CC3)s2)C1=O.
What is the InChIKey of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate?
The InChIKey is VHDSXRYQZLANMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN4O3S/c1-21-9-8-13(25-15(23)11-4-6-12(18)7-5-11)22(17(21)24)16-20-19-14(26-16)10-2-3-10/h4-7,10,13H,2-3,8-9H2,1H3.
What are the key properties of [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate?
[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate has a molecular weight of 484.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-iodobenzoate is sourced from PubChem (CID 21481886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).