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

C12H12ClN3OS — CID 80618039

IUPAC5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1CCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H12ClN3OS/c1-8-4-2-3-5-9(8)6-7-14-10(17)11-15-16-12(13)18-11/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeySXGBNKQQHAACKY-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.47
Rot. Bonds4

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

5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618039) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618039
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1CCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H12ClN3OS/c1-8-4-2-3-5-9(8)6-7-14-10(17)11-15-16-12(13)18-11/h2-5H,6-7H2,1H3,(H,14,17)
InChIKeySXGBNKQQHAACKY-UHFFFAOYSA-N
XLogP2.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 27837884
3-bromo-5-chloro-N-[2-(2-methylphenyl)ethyl]benzamide
CID 107952730
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 103005665
5-chloro-N-(3-phenylbutyl)-1,3,4-thiadiazole-2-carboxamide
CID 80619556
3-chloro-N-[2-(2-methylphenyl)ethyl]pyridine-4-carboxamide
CID 79079687
5-chloro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619552
1-[2-(2-bromophenyl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 52797116
3-methyl-N-[2-(2-methylphenyl)ethyl]thiophene-2-carboxamide
CID 31250662
(2R)-2-chloro-N-[2-(2-methylphenyl)ethyl]propanamide
CID 51921905
4-amino-N-[2-(2-methylphenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 79749347
3-bromo-N-[2-(2-methylphenyl)ethyl]pyridine-2-carboxamide
CID 107519142
N-(3-aminopropyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80619306

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 80618039) is 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1CCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SXGBNKQQHAACKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-8-4-2-3-5-9(8)6-7-14-10(17)11-15-16-12(13)18-11/h2-5H,6-7H2,1H3,(H,14,17).
What are the key properties of 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 281.77 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2-methylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).