N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

C24H26FN3O4S — CID 67232133

IUPACN-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OC3COC(C)(C)O3)cc2)s1
InChIInChI=1S/C24H26FN3O4S/c1-4-5-14-28(22(29)18-8-6-7-9-19(18)25)23-27-26-21(33-23)16-10-12-17(13-11-16)31-20-15-30-24(2,3)32-20/h6-13,20H,4-5,14-15H2,1-3H3
InChIKeyFIQULGFDUXQHBK-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.28
Rot. Bonds8

About N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide

N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (PubChem CID 67232133) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
PubChem CID67232133
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC NameN-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OC3COC(C)(C)O3)cc2)s1
InChIInChI=1S/C24H26FN3O4S/c1-4-5-14-28(22(29)18-8-6-7-9-19(18)25)23-27-26-21(33-23)16-10-12-17(13-11-16)31-20-15-30-24(2,3)32-20/h6-13,20H,4-5,14-15H2,1-3H3
InChIKeyFIQULGFDUXQHBK-UHFFFAOYSA-N
XLogP5.28
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 51038025
1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
CID 174634907
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 43812677
propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate
CID 70895176
4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid
CID 67051910
N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 123776091
1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate
CID 67051750
methyl 3-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-N-(1-chloroethenyl)but-2-enimidate
CID 90747981
3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoic acid;2-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-phenylethyl)benzamide
CID 87317291
N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390901
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The IUPAC name of N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide (CID 67232133) is N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(OC3COC(C)(C)O3)cc2)s1.
What is the InChIKey of N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
The InChIKey is FIQULGFDUXQHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-4-5-14-28(22(29)18-8-6-7-9-19(18)25)23-27-26-21(33-23)16-10-12-17(13-11-16)31-20-15-30-24(2,3)32-20/h6-13,20H,4-5,14-15H2,1-3H3.
What are the key properties of N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide?
N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide has a molecular weight of 471.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)oxy]phenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 67232133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).