N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C19H17BrN4O2S — CID 17193141

IUPACN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)c1
InChIInChI=1S/C19H17BrN4O2S/c1-12-4-2-5-13(10-12)18(26)22-19-24-23-16(27-19)8-9-21-17(25)14-6-3-7-15(20)11-14/h2-7,10-11H,8-9H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyOMJHKUYLJKJAGX-UHFFFAOYSA-N
MW445.34 g/mol
LogP3.83
Rot. Bonds6

About N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 17193141) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID17193141
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC NameN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)c1
InChIInChI=1S/C19H17BrN4O2S/c1-12-4-2-5-13(10-12)18(26)22-19-24-23-16(27-19)8-9-21-17(25)14-6-3-7-15(20)11-14/h2-7,10-11H,8-9H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyOMJHKUYLJKJAGX-UHFFFAOYSA-N
XLogP3.83
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.83
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
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 17193145
3-bromo-N-[2-[5-(2,2-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193406
3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3101002
3-bromo-N-[2-[5-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193848
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methoxy-3-nitrobenzamide
CID 17193269
3-bromo-N-[2-[5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193624
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224515
3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193876
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333
3-methyl-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319770
N-[2-[5-[(3-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193496

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 17193141) is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(CCNC(=O)c3cccc(Br)c3)s2)c1.
What is the InChIKey of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is OMJHKUYLJKJAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-12-4-2-5-13(10-12)18(26)22-19-24-23-16(27-19)8-9-21-17(25)14-6-3-7-15(20)11-14/h2-7,10-11H,8-9H2,1H3,(H,21,25)(H,22,24,26).
What are the key properties of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 445.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 17193141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).