N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide

C18H14BrClN4O2S — CID 108764499

IUPACN-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide
SMILESCN(C(=O)CNC(=O)c1ccc(Cl)cc1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C18H14BrClN4O2S/c1-24(15(25)10-21-16(26)11-4-8-14(20)9-5-11)18-23-22-17(27-18)12-2-6-13(19)7-3-12/h2-9H,10H2,1H3,(H,21,26)
InChIKeyMZHNUEOMWJPDJT-UHFFFAOYSA-N
MW465.76 g/mol
LogP4.01
Rot. Bonds5

About N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide

N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide (PubChem CID 108764499) has the molecular formula C18H14BrClN4O2S and a molecular weight of 465.76 g/mol. Its IUPAC name is N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide
PubChem CID108764499
Molecular FormulaC18H14BrClN4O2S
Molecular Weight465.76 g/mol
Exact Mass463.97
IUPAC NameN-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide
SMILESCN(C(=O)CNC(=O)c1ccc(Cl)cc1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C18H14BrClN4O2S/c1-24(15(25)10-21-16(26)11-4-8-14(20)9-5-11)18-23-22-17(27-18)12-2-6-13(19)7-3-12/h2-9H,10H2,1H3,(H,21,26)
InChIKeyMZHNUEOMWJPDJT-UHFFFAOYSA-N
XLogP4.01
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3,4-difluoro-N-methylbenzamide
CID 108742083
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
CID 108764475
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002
4-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 43811421
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 108742063
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742076
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
CID 108741966
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742051
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpyridine-2-carboxamide
CID 1451649
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropanamide
CID 1451659

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide (CID 108764499) is N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide is CN(C(=O)CNC(=O)c1ccc(Cl)cc1)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide?
The InChIKey is MZHNUEOMWJPDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O2S/c1-24(15(25)10-21-16(26)11-4-8-14(20)9-5-11)18-23-22-17(27-18)12-2-6-13(19)7-3-12/h2-9H,10H2,1H3,(H,21,26).
What are the key properties of N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide?
N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide has a molecular weight of 465.76 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide is sourced from PubChem (CID 108764499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).