3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

C19H15BrClFN4O2S — CID 17193624

IUPAC3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESO=C(Cc1c(F)cccc1Cl)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C19H15BrClFN4O2S/c20-12-4-1-3-11(9-12)18(28)23-8-7-17-25-26-19(29-17)24-16(27)10-13-14(21)5-2-6-15(13)22/h1-6,9H,7-8,10H2,(H,23,28)(H,24,26,27)
InChIKeyBXSSXOWRWJDQFH-UHFFFAOYSA-N
MW497.78 g/mol
LogP4.25
Rot. Bonds7

About 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17193624) has the molecular formula C19H15BrClFN4O2S and a molecular weight of 497.78 g/mol. Its IUPAC name is 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
PubChem CID17193624
Molecular FormulaC19H15BrClFN4O2S
Molecular Weight497.78 g/mol
Exact Mass495.98
IUPAC Name3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESO=C(Cc1c(F)cccc1Cl)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C19H15BrClFN4O2S/c20-12-4-1-3-11(9-12)18(28)23-8-7-17-25-26-19(29-17)24-16(27)10-13-14(21)5-2-6-15(13)22/h1-6,9H,7-8,10H2,(H,23,28)(H,24,26,27)
InChIKeyBXSSXOWRWJDQFH-UHFFFAOYSA-N
XLogP4.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.78
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
CID 17193233
3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193406
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 17193141
3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193876
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225572
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 17193145
3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193848
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224515
N-[2-[5-[[3-(butanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193627
N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193064
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17193804

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17193624) is 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is O=C(Cc1c(F)cccc1Cl)Nc1nnc(CCNC(=O)c2cccc(Br)c2)s1.
What is the InChIKey of 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The InChIKey is BXSSXOWRWJDQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClFN4O2S/c20-12-4-1-3-11(9-12)18(28)23-8-7-17-25-26-19(29-17)24-16(27)10-13-14(21)5-2-6-15(13)22/h1-6,9H,7-8,10H2,(H,23,28)(H,24,26,27).
What are the key properties of 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 497.78 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17193624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).