N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide

C17H14BrN3O2S — CID 108764475

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C17H14BrN3O2S/c1-21(16(22)12-5-9-14(23-2)10-6-12)17-20-19-15(24-17)11-3-7-13(18)8-4-11/h3-10H,1-2H3
InChIKeyXJWGYZCVNKFEBY-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.25
Rot. Bonds4

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide (PubChem CID 108764475) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
PubChem CID108764475
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1
InChIInChI=1S/C17H14BrN3O2S/c1-21(16(22)12-5-9-14(23-2)10-6-12)17-20-19-15(24-17)11-3-7-13(18)8-4-11/h3-10H,1-2H3
InChIKeyXJWGYZCVNKFEBY-UHFFFAOYSA-N
XLogP4.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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]-N-methylbenzamide
CID 108741998
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3,4-difluoro-N-methylbenzamide
CID 108742083
methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742076
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742051
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002
butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
CID 108742018
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 108764529
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
CID 108741966
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide
CID 108764558
N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide
CID 108764499

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide (CID 108764475) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide?
The InChIKey is XJWGYZCVNKFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-21(16(22)12-5-9-14(23-2)10-6-12)17-20-19-15(24-17)11-3-7-13(18)8-4-11/h3-10H,1-2H3.
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide has a molecular weight of 404.29 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 108764475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).