3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene

C23H25N3O4S — CID 158732967

IUPAC3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene
SMILESC=C=C=C=C=CC(=C)OC.COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OC
InChIInChI=1S/C14H17N3O3S.C9H8O/c1-8(2)13-16-17-14(21-13)15-12(18)9-5-6-10(19-3)11(7-9)20-4;1-4-5-6-7-8-9(2)10-3/h5-8H,1-4H3,(H,15,17,18);8H,1-2H2,3H3
InChIKeyILICRUKKIXIBNH-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.88
Rot. Bonds7

About 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene

3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene (PubChem CID 158732967) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene.

Molecular Properties

Compound Name3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene
PubChem CID158732967
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene
SMILESC=C=C=C=C=CC(=C)OC.COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OC
InChIInChI=1S/C14H17N3O3S.C9H8O/c1-8(2)13-16-17-14(21-13)15-12(18)9-5-6-10(19-3)11(7-9)20-4;1-4-5-6-7-8-9(2)10-3/h5-8H,1-4H3,(H,15,17,18);8H,1-2H2,3H3
InChIKeyILICRUKKIXIBNH-UHFFFAOYSA-N
XLogP4.88
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-(methylsulfamoyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 25493057
3,4-dimethoxy-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170799
3,5-dichloro-4-methoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 17013696
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
N-[2-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 47076940
3-methoxy-5-methyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 166205739
4-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623816
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
3,4-dimethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2109069
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847
3,5-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 9247167
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1398313

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene?
The IUPAC name of 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene (CID 158732967) is 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene.
What is the SMILES notation for 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene?
The canonical SMILES for 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene is C=C=C=C=C=CC(=C)OC.COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene?
The InChIKey is ILICRUKKIXIBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S.C9H8O/c1-8(2)13-16-17-14(21-13)15-12(18)9-5-6-10(19-3)11(7-9)20-4;1-4-5-6-7-8-9(2)10-3/h5-8H,1-4H3,(H,15,17,18);8H,1-2H2,3H3.
What are the key properties of 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene?
3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene has a molecular weight of 439.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide;7-methoxyocta-1,2,3,4,5,7-hexaene is sourced from PubChem (CID 158732967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).