2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C16H18F3N5O2S2 — CID 18578450

IUPAC2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C16H18F3N5O2S2/c1-15(2,3)22-12(26)21-13-23-24-14(28-13)27-8-11(25)20-10-7-5-4-6-9(10)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,25)(H2,21,22,23,26)
InChIKeyQOZQJAQIZACEJD-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.21
Rot. Bonds5

About 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 18578450) has the molecular formula C16H18F3N5O2S2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID18578450
Molecular FormulaC16H18F3N5O2S2
Molecular Weight433.48 g/mol
Exact Mass433.09
IUPAC Name2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)NC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C16H18F3N5O2S2/c1-15(2,3)22-12(26)21-13-23-24-14(28-13)27-8-11(25)20-10-7-5-4-6-9(10)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,25)(H2,21,22,23,26)
InChIKeyQOZQJAQIZACEJD-UHFFFAOYSA-N
XLogP4.21
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanophenyl)acetamide
CID 2162574
1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 3418404
N-(5-((2-((3,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 4345257
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
CID 845793
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(diethylamino)-3-methylphenyl]acetamide
CID 1289394
2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1462669
Cyclopropanecarboxylic acid {5-[(3,4-dimethyl-phenylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 1470600
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)butanamide
CID 2080898
N-{5-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-[1,3,4]thiadiazol-2-yl}-isobutyramide
CID 3220444
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3220493
N-(5-((2-oxo-2-(p-tolylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 3251288

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 18578450) is 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)(C)NC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QOZQJAQIZACEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S2/c1-15(2,3)22-12(26)21-13-23-24-14(28-13)27-8-11(25)20-10-7-5-4-6-9(10)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,25)(H2,21,22,23,26).
What are the key properties of 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 433.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18578450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).