2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate

C15H16F3N5O3S2 — CID 56529602

IUPAC2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESCC(=O)Nc1cccc(Nc2nnc(SCCNC(=O)OCC(F)(F)F)s2)c1
InChIInChI=1S/C15H16F3N5O3S2/c1-9(24)20-10-3-2-4-11(7-10)21-12-22-23-14(28-12)27-6-5-19-13(25)26-8-15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,25)(H,20,24)(H,21,22)
InChIKeyZUGAUGLGXCZHJG-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.62
Rot. Bonds8

About 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate

2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 56529602) has the molecular formula C15H16F3N5O3S2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID56529602
Molecular FormulaC15H16F3N5O3S2
Molecular Weight435.45 g/mol
Exact Mass435.06
IUPAC Name2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESCC(=O)Nc1cccc(Nc2nnc(SCCNC(=O)OCC(F)(F)F)s2)c1
InChIInChI=1S/C15H16F3N5O3S2/c1-9(24)20-10-3-2-4-11(7-10)21-12-22-23-14(28-12)27-6-5-19-13(25)26-8-15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,25)(H,20,24)(H,21,22)
InChIKeyZUGAUGLGXCZHJG-UHFFFAOYSA-N
XLogP3.62
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46596252
N-[3-[[5-[3-(4-methoxyphenoxy)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570782
2,2,2-trifluoroethyl N-[2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56583294
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46575698
2,2,2-trifluoroethyl N-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate
CID 56529310
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 43056657
N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55857363
N-(3,4-dimethylphenyl)-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 112838722
4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 7503610
N-[3-[[5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570214
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 55570405

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate (CID 56529602) is 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate is CC(=O)Nc1cccc(Nc2nnc(SCCNC(=O)OCC(F)(F)F)s2)c1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is ZUGAUGLGXCZHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3S2/c1-9(24)20-10-3-2-4-11(7-10)21-12-22-23-14(28-12)27-6-5-19-13(25)26-8-15(16,17)18/h2-4,7H,5-6,8H2,1H3,(H,19,25)(H,20,24)(H,21,22).
What are the key properties of 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 435.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 56529602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).