2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C15H13F3N4O2S2 — CID 2059325

IUPAC2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3cccc(C(F)(F)F)c3)SC2=N1
InChIInChI=1S/C15H13F3N4O2S2/c16-15(17,18)9-3-1-4-10(7-9)19-12(24)8-25-14-21-22-6-2-5-11(23)20-13(22)26-14/h1,3-4,7H,2,5-6,8H2,(H,19,24)
InChIKeyQWJLPSHJPZDWIK-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.37
Rot. Bonds3

About 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2059325) has the molecular formula C15H13F3N4O2S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2059325
Molecular FormulaC15H13F3N4O2S2
Molecular Weight402.42 g/mol
Exact Mass402.04
IUPAC Name2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3cccc(C(F)(F)F)c3)SC2=N1
InChIInChI=1S/C15H13F3N4O2S2/c16-15(17,18)9-3-1-4-10(7-9)19-12(24)8-25-14-21-22-6-2-5-11(23)20-13(22)26-14/h1,3-4,7H,2,5-6,8H2,(H,19,24)
InChIKeyQWJLPSHJPZDWIK-UHFFFAOYSA-N
XLogP3.37
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-((4,5-dihydro-1H-imidazol-2-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide hydrochloride
CID 16194782
2-[(6-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135398997
2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2939431
2-[4-oxo-2-(1-piperidinyl)-5-thiazolyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3886672
2-[(4-hydroxy-6-methyl-2-pyrimidinyl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135444552
N-(2,4-Difluorophenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054026
N-(3-methylphenyl)-2-[2-[(3-methyl-1,3-thiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetamide
CID 24979389
N-(3-Fluorophenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 2054028
N-(4-butylphenyl)-2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]acetamide
CID 2158343
2-{[6-amino-1-(2-methylprop-2-en-1-yl)-4-oxo-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2987300
2-[(2Z)-3-ethyl-2-(ethylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3245042
N-(2,4-Dimethylphenyl)-2-({8-oxo-5H,6H,7H,8H-[1,3,4]thiadiazolo[3,2-A][1,3]diazepin-2-YL}sulfanyl)acetamide
CID 3377650

Frequently Asked Questions

What is the IUPAC name of 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2059325) is 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C1CCCN2N=C(SCC(=O)Nc3cccc(C(F)(F)F)c3)SC2=N1.
What is the InChIKey of 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QWJLPSHJPZDWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2S2/c16-15(17,18)9-3-1-4-10(7-9)19-12(24)8-25-14-21-22-6-2-5-11(23)20-13(22)26-14/h1,3-4,7H,2,5-6,8H2,(H,19,24).
What are the key properties of 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 402.42 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2059325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).