N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide

C17H21N3O4S — CID 155503297

IUPACN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)C3CCOCC3)s2)cc1OC
InChIInChI=1S/C17H21N3O4S/c1-22-13-4-3-11(9-14(13)23-2)10-15-19-20-17(25-15)18-16(21)12-5-7-24-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,20,21)
InChIKeyQDOZZVJJGGUAOX-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.51
Rot. Bonds6

About N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide (PubChem CID 155503297) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
PubChem CID155503297
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
SMILESCOc1ccc(Cc2nnc(NC(=O)C3CCOCC3)s2)cc1OC
InChIInChI=1S/C17H21N3O4S/c1-22-13-4-3-11(9-14(13)23-2)10-15-19-20-17(25-15)18-16(21)12-5-7-24-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,20,21)
InChIKeyQDOZZVJJGGUAOX-UHFFFAOYSA-N
XLogP2.51
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
(3S)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40963991
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17309387
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334
1-(4-acetamidophenyl)-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120192
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 4175338
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]urea
CID 31125962
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpentanamide
CID 4026988
(1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 98138065
N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 46970391
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide (CID 155503297) is N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide is COc1ccc(Cc2nnc(NC(=O)C3CCOCC3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
The InChIKey is QDOZZVJJGGUAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-22-13-4-3-11(9-14(13)23-2)10-15-19-20-17(25-15)18-16(21)12-5-7-24-8-6-12/h3-4,9,12H,5-8,10H2,1-2H3,(H,18,20,21).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide?
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 155503297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).