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

C18H13BrCl2N4O2S — CID 17193233

IUPACN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
SMILESO=C(NCCc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)c1cccc(Br)c1
InChIInChI=1S/C18H13BrCl2N4O2S/c19-12-3-1-2-10(8-12)16(26)22-7-6-15-24-25-18(28-15)23-17(27)11-4-5-13(20)14(21)9-11/h1-5,8-9H,6-7H2,(H,22,26)(H,23,25,27)
InChIKeyKQNBRTLJYDSXJM-UHFFFAOYSA-N
MW500.21 g/mol
LogP4.83
Rot. Bonds6

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

N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide (PubChem CID 17193233) has the molecular formula C18H13BrCl2N4O2S and a molecular weight of 500.21 g/mol. Its IUPAC name is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
PubChem CID17193233
Molecular FormulaC18H13BrCl2N4O2S
Molecular Weight500.21 g/mol
Exact Mass497.93
IUPAC NameN-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide
SMILESO=C(NCCc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)c1cccc(Br)c1
InChIInChI=1S/C18H13BrCl2N4O2S/c19-12-3-1-2-10(8-12)16(26)22-7-6-15-24-25-18(28-15)23-17(27)11-4-5-13(20)14(21)9-11/h1-5,8-9H,6-7H2,(H,22,26)(H,23,25,27)
InChIKeyKQNBRTLJYDSXJM-UHFFFAOYSA-N
XLogP4.83
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.21
LogP ≤ 54.83
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-methylbenzamide
CID 17193141
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-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]-4-methoxy-3-nitrobenzamide
CID 17193269
N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193064
3,4-dichloro-N-[2-[(5-propyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]benzamide
CID 78875092
N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide
CID 86987400
3-bromo-N-[2-[5-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193876
N-[2-[5-[[3-(butanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193627
2,5-dichloro-N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193292
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide?
The IUPAC name of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide (CID 17193233) is N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide is O=C(NCCc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)c1cccc(Br)c1.
What is the InChIKey of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide?
The InChIKey is KQNBRTLJYDSXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N4O2S/c19-12-3-1-2-10(8-12)16(26)22-7-6-15-24-25-18(28-15)23-17(27)11-4-5-13(20)14(21)9-11/h1-5,8-9H,6-7H2,(H,22,26)(H,23,25,27).
What are the key properties of N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide?
N-[5-[2-[(3-bromobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,4-dichlorobenzamide has a molecular weight of 500.21 g/mol, XLogP of 4.83, 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]-3,4-dichlorobenzamide is sourced from PubChem (CID 17193233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).