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

C12H11ClFN3OS — CID 80624921

IUPAC5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H11ClFN3OS/c1-2-17(7-8-4-3-5-9(14)6-8)11(18)10-15-16-12(13)19-10/h3-6H,2,7H2,1H3
InChIKeyPHYKJCRMOGQTHV-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.99
Rot. Bonds4

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

5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80624921) has the molecular formula C12H11ClFN3OS and a molecular weight of 299.76 g/mol. Its IUPAC name is 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80624921
Molecular FormulaC12H11ClFN3OS
Molecular Weight299.76 g/mol
Exact Mass299.03
IUPAC Name5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C12H11ClFN3OS/c1-2-17(7-8-4-3-5-9(14)6-8)11(18)10-15-16-12(13)19-10/h3-6H,2,7H2,1H3
InChIKeyPHYKJCRMOGQTHV-UHFFFAOYSA-N
XLogP2.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80625900
5-chloro-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625209
N-benzyl-5-chloro-N-propyl-1,3,4-thiadiazole-2-carboxamide
CID 80625347
2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 60655580
5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide
CID 171547530
4-bromo-3-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 81294804
5-chloro-N-(3-fluorophenyl)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80619043
N-ethyl-N-[(3-fluorophenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51073091
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
3-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 107518452
N-ethyl-N-[(3-fluorophenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 46471508
N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 78800898

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 80624921) is 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CCN(Cc1cccc(F)c1)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PHYKJCRMOGQTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3OS/c1-2-17(7-8-4-3-5-9(14)6-8)11(18)10-15-16-12(13)19-10/h3-6H,2,7H2,1H3.
What are the key properties of 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80624921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).