N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide

C13H14BrN3O2S — CID 49172868

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1cc(Br)ccc1OC
InChIInChI=1S/C13H14BrN3O2S/c1-3-10-12(20-17-16-10)13(18)15-7-8-6-9(14)4-5-11(8)19-2/h4-6H,3,7H2,1-2H3,(H,15,18)
InChIKeyINHGTYRBLLRACY-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.80
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide (PubChem CID 49172868) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide
PubChem CID49172868
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1cc(Br)ccc1OC
InChIInChI=1S/C13H14BrN3O2S/c1-3-10-12(20-17-16-10)13(18)15-7-8-6-9(14)4-5-11(8)19-2/h4-6H,3,7H2,1-2H3,(H,15,18)
InChIKeyINHGTYRBLLRACY-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-amino-4-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 65205969
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 9404499
4-ethyl-N-[[2-(methoxymethyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 33067113
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
4-ethyl-N-[(2-fluorophenyl)methyl]thiadiazole-5-carboxamide
CID 18198095
2-(5-bromo-2-methoxyphenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
CID 105083649
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 65205922
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
N-(4-amino-2-methoxyphenyl)-4-ethylthiadiazole-5-carboxamide
CID 65206339
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-ethylthiadiazole-5-carboxamide
CID 9192852

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide (CID 49172868) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCc1cc(Br)ccc1OC.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The InChIKey is INHGTYRBLLRACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-3-10-12(20-17-16-10)13(18)15-7-8-6-9(14)4-5-11(8)19-2/h4-6H,3,7H2,1-2H3,(H,15,18).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide has a molecular weight of 356.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 49172868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).