methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate

C21H20FN3O3S — CID 142787566

IUPACmethyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCc1cccc(C(=O)Nc2nnc(-c3ccc(C(=O)OC)cc3)s2)c1F
InChIInChI=1S/C21H20FN3O3S/c1-3-4-6-13-7-5-8-16(17(13)22)18(26)23-21-25-24-19(29-21)14-9-11-15(12-10-14)20(27)28-2/h5,7-12H,3-4,6H2,1-2H3,(H,23,25,26)
InChIKeyKUALISZIHTVYFM-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.73
Rot. Bonds7

About methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate

methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 142787566) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID142787566
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Namemethyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCCCCc1cccc(C(=O)Nc2nnc(-c3ccc(C(=O)OC)cc3)s2)c1F
InChIInChI=1S/C21H20FN3O3S/c1-3-4-6-13-7-5-8-16(17(13)22)18(26)23-21-25-24-19(29-21)14-9-11-15(12-10-14)20(27)28-2/h5,7-12H,3-4,6H2,1-2H3,(H,23,25,26)
InChIKeyKUALISZIHTVYFM-UHFFFAOYSA-N
XLogP4.73
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate with MolForge

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Related Compounds

3-(2-chloroethyl)-2-fluoro-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 90903249
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzamide
CID 40535473
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
2-[(4-methoxybenzoyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 45021560
2,3,4-trifluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 108808572
N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide
CID 98423394
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176851
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2,3-dichlorobenzamide
CID 26197202

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate (CID 142787566) is methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate is CCCCc1cccc(C(=O)Nc2nnc(-c3ccc(C(=O)OC)cc3)s2)c1F.
What is the InChIKey of methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is KUALISZIHTVYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-3-4-6-13-7-5-8-16(17(13)22)18(26)23-21-25-24-19(29-21)14-9-11-15(12-10-14)20(27)28-2/h5,7-12H,3-4,6H2,1-2H3,(H,23,25,26).
What are the key properties of methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3-butyl-2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 142787566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).