4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

C18H25N3O2S — CID 3099855

IUPAC4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C18H25N3O2S/c1-3-4-5-6-7-8-9-16-20-21-18(24-16)19-17(22)14-10-12-15(23-2)13-11-14/h10-13H,3-9H2,1-2H3,(H,19,21,22)
InChIKeyPBSPQKLRVBLEHO-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.70
Rot. Bonds10

About 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide

4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 3099855) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID3099855
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCCc1nnc(NC(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C18H25N3O2S/c1-3-4-5-6-7-8-9-16-20-21-18(24-16)19-17(22)14-10-12-15(23-2)13-11-14/h10-13H,3-9H2,1-2H3,(H,19,21,22)
InChIKeyPBSPQKLRVBLEHO-UHFFFAOYSA-N
XLogP4.70
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 825355
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 26197220
2-hydroxy-5-methoxy-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 112809705
2,5-dimethoxy-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 51176076
2-(4-methoxyphenyl)-4-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 24667908
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
2-(4-methoxyphenoxy)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 46508754
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 31038115
4-(methanesulfonamido)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46550915

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide (CID 3099855) is 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCCCCc1nnc(NC(=O)c2ccc(OC)cc2)s1.
What is the InChIKey of 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is PBSPQKLRVBLEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-4-5-6-7-8-9-16-20-21-18(24-16)19-17(22)14-10-12-15(23-2)13-11-14/h10-13H,3-9H2,1-2H3,(H,19,21,22).
What are the key properties of 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide?
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 347.48 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 3099855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).