4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C21H24N4O2S — CID 101189422

IUPAC4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C21H24N4O2S/c1-2-3-4-5-6-15-27-18-9-7-16(8-10-18)19(26)23-21-25-24-20(28-21)17-11-13-22-14-12-17/h7-14H,2-6,15H2,1H3,(H,23,25,26)
InChIKeySAVMGIXRNXJGBJ-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.20
Rot. Bonds10

About 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 101189422) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID101189422
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCCCCOc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1
InChIInChI=1S/C21H24N4O2S/c1-2-3-4-5-6-15-27-18-9-7-16(8-10-18)19(26)23-21-25-24-20(28-21)17-11-13-22-14-12-17/h7-14H,2-6,15H2,1H3,(H,23,25,26)
InChIKeySAVMGIXRNXJGBJ-UHFFFAOYSA-N
XLogP5.20
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31038665
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-pentoxybenzamide
CID 4501787
4-hexoxy-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4565662
4-pentoxy-N-(thiatriazol-5-yl)benzamide
CID 19114286
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
CID 4591087
(4-octoxyphenyl)-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)diazene
CID 101148826
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
4-hexoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 5196825
4-methoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080
4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4150621

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 101189422) is 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is CCCCCCCOc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1.
What is the InChIKey of 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is SAVMGIXRNXJGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-3-4-5-6-15-27-18-9-7-16(8-10-18)19(26)23-21-25-24-20(28-21)17-11-13-22-14-12-17/h7-14H,2-6,15H2,1H3,(H,23,25,26).
What are the key properties of 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 396.52 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 101189422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).