3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H23N3O4S — CID 1077819

IUPAC3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)cc3)s2)cc1OCC
InChIInChI=1S/C21H23N3O4S/c1-4-27-17-11-8-15(13-18(17)28-5-2)20(25)22-21-24-23-19(29-21)12-14-6-9-16(26-3)10-7-14/h6-11,13H,4-5,12H2,1-3H3,(H,22,24,25)
InChIKeyVNRLYOMDXILLSF-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.19
Rot. Bonds9

About 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide

3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1077819) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1077819
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)cc3)s2)cc1OCC
InChIInChI=1S/C21H23N3O4S/c1-4-27-17-11-8-15(13-18(17)28-5-2)20(25)22-21-24-23-19(29-21)12-14-6-9-16(26-3)10-7-14/h6-11,13H,4-5,12H2,1-3H3,(H,22,24,25)
InChIKeyVNRLYOMDXILLSF-UHFFFAOYSA-N
XLogP4.19
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,5-dimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077808
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3,5-dimethoxybenzamide
CID 1303655
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119566
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
2-(4-methoxyphenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1394635
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 31038115
4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 825355
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethoxypyridine-3-carboxamide
CID 162638617

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 1077819) is 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is CCOc1ccc(C(=O)Nc2nnc(Cc3ccc(OC)cc3)s2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is VNRLYOMDXILLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-27-17-11-8-15(13-18(17)28-5-2)20(25)22-21-24-23-19(29-21)12-14-6-9-16(26-3)10-7-14/h6-11,13H,4-5,12H2,1-3H3,(H,22,24,25).
What are the key properties of 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 413.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1077819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).