3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C16H21N3O3S — CID 847027

IUPAC3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OCC
InChIInChI=1S/C16H21N3O3S/c1-5-21-12-8-7-11(9-13(12)22-6-2)14(20)17-16-19-18-15(23-16)10(3)4/h7-10H,5-6H2,1-4H3,(H,17,19,20)
InChIKeyTYKLRXWKMPGVKT-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.71
Rot. Bonds7

About 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 847027) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID847027
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OCC
InChIInChI=1S/C16H21N3O3S/c1-5-21-12-8-7-11(9-13(12)22-6-2)14(20)17-16-19-18-15(23-16)10(3)4/h7-10H,5-6H2,1-4H3,(H,17,19,20)
InChIKeyTYKLRXWKMPGVKT-UHFFFAOYSA-N
XLogP3.71
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 847027) is 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is TYKLRXWKMPGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-5-21-12-8-7-11(9-13(12)22-6-2)14(20)17-16-19-18-15(23-16)10(3)4/h7-10H,5-6H2,1-4H3,(H,17,19,20).
What are the key properties of 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 335.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 847027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).