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

C12H10ClF2N3OS — CID 80625425

IUPAC5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H10ClF2N3OS/c1-6(7-3-4-8(14)9(15)5-7)18(2)11(19)10-16-17-12(13)20-10/h3-6H,1-2H3
InChIKeyQMJCKLXEEOJYOO-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.30
Rot. Bonds3

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

5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625425) has the molecular formula C12H10ClF2N3OS and a molecular weight of 317.75 g/mol. Its IUPAC name is 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625425
Molecular FormulaC12H10ClF2N3OS
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Name5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H10ClF2N3OS/c1-6(7-3-4-8(14)9(15)5-7)18(2)11(19)10-16-17-12(13)20-10/h3-6H,1-2H3
InChIKeyQMJCKLXEEOJYOO-UHFFFAOYSA-N
XLogP3.30
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[1-(3,4-difluorophenyl)ethyl]-N-methylbenzamide
CID 60952393
6-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 103874208
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxy-N-methylbenzamide
CID 55509693
5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
CID 99851695
5-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
CID 99851696
methyl 5-[1-(3,4-difluorophenyl)ethyl-methylcarbamoyl]thiophene-2-carboxylate
CID 134050445
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methylquinoline-6-carboxamide
CID 55731326
N-[1-(3,4-difluorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 46513201
N-[1-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62732806
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
3-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N,1-dimethylindole-2-carboxamide
CID 55665914
4-cyclopropyl-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 126774160

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 80625425) is 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QMJCKLXEEOJYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2N3OS/c1-6(7-3-4-8(14)9(15)5-7)18(2)11(19)10-16-17-12(13)20-10/h3-6H,1-2H3.
What are the key properties of 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 317.75 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).