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

C17H19IN4O3S2 — CID 21455414

IUPAC[1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate
SMILESCCCSc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(I)cc2)s1
InChIInChI=1S/C17H19IN4O3S2/c1-3-10-26-16-20-19-15(27-16)22-13(8-9-21(2)17(22)24)25-14(23)11-4-6-12(18)7-5-11/h4-7,13H,3,8-10H2,1-2H3
InChIKeyWAQRVYFVHCQKRN-UHFFFAOYSA-N
MW518.40 g/mol
LogP4.09
Rot. Bonds6

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

[1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate (PubChem CID 21455414) has the molecular formula C17H19IN4O3S2 and a molecular weight of 518.40 g/mol. Its IUPAC name is [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate
PubChem CID21455414
Molecular FormulaC17H19IN4O3S2
Molecular Weight518.40 g/mol
Exact Mass517.99
IUPAC Name[1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate
SMILESCCCSc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(I)cc2)s1
InChIInChI=1S/C17H19IN4O3S2/c1-3-10-26-16-20-19-15(27-16)22-13(8-9-21(2)17(22)24)25-14(23)11-4-6-12(18)7-5-11/h4-7,13H,3,8-10H2,1-2H3
InChIKeyWAQRVYFVHCQKRN-UHFFFAOYSA-N
XLogP4.09
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate?
The IUPAC name of [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate (CID 21455414) is [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate.
What is the SMILES notation for [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate?
The canonical SMILES for [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate is CCCSc1nnc(N2C(=O)N(C)CCC2OC(=O)c2ccc(I)cc2)s1.
What is the InChIKey of [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate?
The InChIKey is WAQRVYFVHCQKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN4O3S2/c1-3-10-26-16-20-19-15(27-16)22-13(8-9-21(2)17(22)24)25-14(23)11-4-6-12(18)7-5-11/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate?
[1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate has a molecular weight of 518.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-oxo-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-diazinan-4-yl] 4-iodobenzoate is sourced from PubChem (CID 21455414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).