6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C7H8N4O2S — CID 69404134

IUPAC6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESNC(=O)C1NC(=O)CSc2[nH]ncc21
InChIInChI=1S/C7H8N4O2S/c8-6(13)5-3-1-9-11-7(3)14-2-4(12)10-5/h1,5H,2H2,(H2,8,13)(H,9,11)(H,10,12)
InChIKeyPEKLTXDBRVBZOF-UHFFFAOYSA-N
MW212.23 g/mol
LogP-0.84
Rot. Bonds1

About 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 69404134) has the molecular formula C7H8N4O2S and a molecular weight of 212.23 g/mol. Its IUPAC name is 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID69404134
Molecular FormulaC7H8N4O2S
Molecular Weight212.23 g/mol
Exact Mass212.04
IUPAC Name6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESNC(=O)C1NC(=O)CSc2[nH]ncc21
InChIInChI=1S/C7H8N4O2S/c8-6(13)5-3-1-9-11-7(3)14-2-4(12)10-5/h1,5H,2H2,(H2,8,13)(H,9,11)(H,10,12)
InChIKeyPEKLTXDBRVBZOF-UHFFFAOYSA-N
XLogP-0.84
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-pyrazol-4-yl)-2-[(2-sulfanylacetyl)amino]acetamide
CID 143555883

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 69404134) is 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is NC(=O)C1NC(=O)CSc2[nH]ncc21.
What is the InChIKey of 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is PEKLTXDBRVBZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S/c8-6(13)5-3-1-9-11-7(3)14-2-4(12)10-5/h1,5H,2H2,(H2,8,13)(H,9,11)(H,10,12).
What are the key properties of 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 212.23 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4,5-dihydro-1H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 69404134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).