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

C49H47ClFN7O6S2 — CID 87317291

IUPAC3-[[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
SMILESCCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(=O)NCCC(=O)O)cc2)s1.COc1c(C)cc(-c2nnc(N(CCc3ccccc3)C(=O)c3ccccc3F)s2)cc1C
InChIInChI=1S/C26H24FN3O2S.C23H23ClN4O4S/c1-17-15-20(16-18(2)23(17)32-3)24-28-29-26(33-24)30(14-13-19-9-5-4-6-10-19)25(31)21-11-7-8-12-22(21)27;1-2-3-14-28(22(32)17-6-4-5-7-18(17)24)23-27-26-21(33-23)16-10-8-15(9-11-16)20(31)25-13-12-19(29)30/h4-12,15-16H,13-14H2,1-3H3;4-11H,2-3,12-14H2,1H3,(H,25,31)(H,29,30)
InChIKeyZMGLBLQROIHRAF-UHFFFAOYSA-N
MW948.54 g/mol
LogP10.37
Rot. Bonds17

About 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

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 (PubChem CID 87317291) has the molecular formula C49H47ClFN7O6S2 and a molecular weight of 948.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID87317291
Molecular FormulaC49H47ClFN7O6S2
Molecular Weight948.54 g/mol
Exact Mass947.27
IUPAC Name3-[[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
SMILESCCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(=O)NCCC(=O)O)cc2)s1.COc1c(C)cc(-c2nnc(N(CCc3ccccc3)C(=O)c3ccccc3F)s2)cc1C
InChIInChI=1S/C26H24FN3O2S.C23H23ClN4O4S/c1-17-15-20(16-18(2)23(17)32-3)24-28-29-26(33-24)30(14-13-19-9-5-4-6-10-19)25(31)21-11-7-8-12-22(21)27;1-2-3-14-28(22(32)17-6-4-5-7-18(17)24)23-27-26-21(33-23)16-10-8-15(9-11-16)20(31)25-13-12-19(29)30/h4-12,15-16H,13-14H2,1-3H3;4-11H,2-3,12-14H2,1H3,(H,25,31)(H,29,30)
InChIKeyZMGLBLQROIHRAF-UHFFFAOYSA-N
XLogP10.37
TPSA167.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.54
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
2-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]ethylamino]acetic acid
CID 174634907
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-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 123776091
1-[[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
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
1-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 51038025
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
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390844
N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3212745
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(C(=O)c1ccccc1Cl)c1nnc(-c2ccc(C(=O)NCCC(=O)O)cc2)s1.COc1c(C)cc(-c2nnc(N(CCc3ccccc3)C(=O)c3ccccc3F)s2)cc1C.
What is the InChIKey of 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?
The InChIKey is ZMGLBLQROIHRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2S.C23H23ClN4O4S/c1-17-15-20(16-18(2)23(17)32-3)24-28-29-26(33-24)30(14-13-19-9-5-4-6-10-19)25(31)21-11-7-8-12-22(21)27;1-2-3-14-28(22(32)17-6-4-5-7-18(17)24)23-27-26-21(33-23)16-10-8-15(9-11-16)20(31)25-13-12-19(29)30/h4-12,15-16H,13-14H2,1-3H3;4-11H,2-3,12-14H2,1H3,(H,25,31)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 948.54 g/mol, XLogP of 10.37, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87317291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).