2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid

C23H25FN4O3S — CID 174634907

IUPAC2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCNCC(=O)O)cc2)s1
InChIInChI=1S/C23H25FN4O3S/c1-2-3-14-28(22(31)18-6-4-5-7-19(18)24)23-27-26-21(32-23)17-10-8-16(9-11-17)12-13-25-15-20(29)30/h4-11,25H,2-3,12-15H2,1H3,(H,29,30)
InChIKeyQUITXYYQJPSQMR-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.01
Rot. Bonds11

About 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid

2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid (PubChem CID 174634907) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
PubChem CID174634907
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
SMILESCCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCNCC(=O)O)cc2)s1
InChIInChI=1S/C23H25FN4O3S/c1-2-3-14-28(22(31)18-6-4-5-7-19(18)24)23-27-26-21(32-23)17-10-8-16(9-11-17)12-13-25-15-20(29)30/h4-11,25H,2-3,12-15H2,1H3,(H,29,30)
InChIKeyQUITXYYQJPSQMR-UHFFFAOYSA-N
XLogP4.01
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
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
propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate
CID 70895176
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
1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 51038025
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 43812677
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-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390901
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
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390915
N-butyl-N-[5-(4-carbamoylphenyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide;ethyl 3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoate
CID 87317118
3-[4-[5-[butyl-(3-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]propanoic acid;N-butyl-N-[5-(4-sulfamoylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 158492674

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid?
The IUPAC name of 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid (CID 174634907) is 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2ccc(CCNCC(=O)O)cc2)s1.
What is the InChIKey of 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid?
The InChIKey is QUITXYYQJPSQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-2-3-14-28(22(31)18-6-4-5-7-19(18)24)23-27-26-21(32-23)17-10-8-16(9-11-17)12-13-25-15-20(29)30/h4-11,25H,2-3,12-15H2,1H3,(H,29,30).
What are the key properties of 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid?
2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid has a molecular weight of 456.54 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid is sourced from PubChem (CID 174634907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).