N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

C12H12BrN3O2S — CID 75505499

IUPACN-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)NCCOc2cccc(Br)c2)s1
InChIInChI=1S/C12H12BrN3O2S/c1-8-15-16-12(19-8)11(17)14-5-6-18-10-4-2-3-9(13)7-10/h2-4,7H,5-6H2,1H3,(H,14,17)
InChIKeySKACPWKZLIJCKC-UHFFFAOYSA-N
MW342.22 g/mol
LogP2.42
Rot. Bonds5

About N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide

N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 75505499) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID75505499
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCc1nnc(C(=O)NCCOc2cccc(Br)c2)s1
InChIInChI=1S/C12H12BrN3O2S/c1-8-15-16-12(19-8)11(17)14-5-6-18-10-4-2-3-9(13)7-10/h2-4,7H,5-6H2,1H3,(H,14,17)
InChIKeySKACPWKZLIJCKC-UHFFFAOYSA-N
XLogP2.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
4-bromo-N-[3-[2-(3-bromophenoxy)ethylamino]-3-oxopropyl]benzamide
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CID 55920744

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide (CID 75505499) is N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is Cc1nnc(C(=O)NCCOc2cccc(Br)c2)s1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SKACPWKZLIJCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-8-15-16-12(19-8)11(17)14-5-6-18-10-4-2-3-9(13)7-10/h2-4,7H,5-6H2,1H3,(H,14,17).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide?
N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 342.22 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 75505499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).