3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide

C21H23N3O5S — CID 17320419

IUPAC3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(CCCOc3ccccc3)s2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5S/c1-26-16-12-14(13-17(27-2)19(16)28-3)20(25)22-21-24-23-18(30-21)10-7-11-29-15-8-5-4-6-9-15/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,22,24,25)
InChIKeyAMOOANTYNDZRLX-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.83
Rot. Bonds10

About 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide

3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17320419) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17320419
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nnc(CCCOc3ccccc3)s2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5S/c1-26-16-12-14(13-17(27-2)19(16)28-3)20(25)22-21-24-23-18(30-21)10-7-11-29-15-8-5-4-6-9-15/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,22,24,25)
InChIKeyAMOOANTYNDZRLX-UHFFFAOYSA-N
XLogP3.83
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319770
4-chloro-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319563
N-[5-(2-phenoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946201
3,4-dimethoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1402200
3-(2-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 176555695
2-(4-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17319688
2-phenoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17320789
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 31038115
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1401373
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 17320419) is 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(C(=O)Nc2nnc(CCCOc3ccccc3)s2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is AMOOANTYNDZRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-26-16-12-14(13-17(27-2)19(16)28-3)20(25)22-21-24-23-18(30-21)10-7-11-29-15-8-5-4-6-9-15/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,22,24,25).
What are the key properties of 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide?
3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 429.50 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17320419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).