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

C15H13F3N4O2S2 — CID 4534610

IUPAC2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3ccccc3C(F)(F)F)SC2=N1
InChIInChI=1S/C15H13F3N4O2S2/c16-15(17,18)9-4-1-2-5-10(9)19-12(24)8-25-14-21-22-7-3-6-11(23)20-13(22)26-14/h1-2,4-5H,3,6-8H2,(H,19,24)
InChIKeyISTXZPAMTJGOOC-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-[2-(trifluoromethyl)phenyl]acetamide

2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 4534610) 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-[2-(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-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID4534610
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-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C1CCCN2N=C(SCC(=O)Nc3ccccc3C(F)(F)F)SC2=N1
InChIInChI=1S/C15H13F3N4O2S2/c16-15(17,18)9-4-1-2-5-10(9)19-12(24)8-25-14-21-22-7-3-6-11(23)20-13(22)26-14/h1-2,4-5H,3,6-8H2,(H,19,24)
InChIKeyISTXZPAMTJGOOC-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-[2-(trifluoromethyl)phenyl]acetamide with MolForge

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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-[2-(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-[2-(trifluoromethyl)phenyl]acetamide (CID 4534610) is 2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[2-(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-[2-(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-[2-(trifluoromethyl)phenyl]acetamide is O=C1CCCN2N=C(SCC(=O)Nc3ccccc3C(F)(F)F)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-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ISTXZPAMTJGOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2S2/c16-15(17,18)9-4-1-2-5-10(9)19-12(24)8-25-14-21-22-7-3-6-11(23)20-13(22)26-14/h1-2,4-5H,3,6-8H2,(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-[2-(trifluoromethyl)phenyl]acetamide?
2-[(8-oxo-6,7-dihydro-5H-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)sulfanyl]-N-[2-(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-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4534610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).