4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide

C17H23N3O2S — CID 31038665

IUPAC4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(CCCC)s2)cc1
InChIInChI=1S/C17H23N3O2S/c1-3-5-7-15-19-20-17(23-15)18-16(21)13-8-10-14(11-9-13)22-12-6-4-2/h8-11H,3-7,12H2,1-2H3,(H,18,20,21)
InChIKeyFPSQQEHOTNJBAH-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.31
Rot. Bonds9

About 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide

4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 31038665) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID31038665
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nnc(CCCC)s2)cc1
InChIInChI=1S/C17H23N3O2S/c1-3-5-7-15-19-20-17(23-15)18-16(21)13-8-10-14(11-9-13)22-12-6-4-2/h8-11H,3-7,12H2,1-2H3,(H,18,20,21)
InChIKeyFPSQQEHOTNJBAH-UHFFFAOYSA-N
XLogP4.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.31
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-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099855
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethoxy)benzamide
CID 26197220
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
4-chloro-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319563
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
4-butoxy-N-[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 55527934
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylethoxy)benzamide
CID 54787314
N-[5-(2-phenoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946201
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide
CID 108801746
3,4-dimethoxy-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551224
4-oxo-4-(4-pentoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 30587851

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide (CID 31038665) is 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide is CCCCOc1ccc(C(=O)Nc2nnc(CCCC)s2)cc1.
What is the InChIKey of 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is FPSQQEHOTNJBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-3-5-7-15-19-20-17(23-15)18-16(21)13-8-10-14(11-9-13)22-12-6-4-2/h8-11H,3-7,12H2,1-2H3,(H,18,20,21).
What are the key properties of 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide?
4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 333.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(5-butyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 31038665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).