5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide

C12H12ClN3O2S — CID 80625167

IUPAC5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(C(C)NC(=O)c2nnc(Cl)s2)c1
InChIInChI=1S/C12H12ClN3O2S/c1-7(8-4-3-5-9(6-8)18-2)14-10(17)11-15-16-12(13)19-11/h3-7H,1-2H3,(H,14,17)
InChIKeyQHUSUVVJCGEHJU-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.69
Rot. Bonds4

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

5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625167) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625167
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(C(C)NC(=O)c2nnc(Cl)s2)c1
InChIInChI=1S/C12H12ClN3O2S/c1-7(8-4-3-5-9(6-8)18-2)14-10(17)11-15-16-12(13)19-11/h3-7H,1-2H3,(H,14,17)
InChIKeyQHUSUVVJCGEHJU-UHFFFAOYSA-N
XLogP2.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dichloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 2932611
5-bromo-N-[1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17329824
4,5-dibromo-N-[(1S)-1-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 999661
3-bromo-2-chloro-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 103985511
5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625249
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625192
2-bromo-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 17329704
2-chloro-4,5-difluoro-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
CID 42563597
4-chloro-N-[1-(3-methoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 6467522
5-(4-methoxyphenyl)-N-[(1S)-1-phenylethyl]-1,3,4-thiadiazole-2-carboxamide
CID 56973796
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 60927518
4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 81373217

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 80625167) is 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide is COc1cccc(C(C)NC(=O)c2nnc(Cl)s2)c1.
What is the InChIKey of 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QHUSUVVJCGEHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-7(8-4-3-5-9(6-8)18-2)14-10(17)11-15-16-12(13)19-11/h3-7H,1-2H3,(H,14,17).
What are the key properties of 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 297.77 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).