4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C17H19N3O3S — CID 135632372

IUPAC4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)(C)n1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)20-16-11(7-18-20)15(24-8-14(21)19-16)10-4-5-12-13(6-10)23-9-22-12/h4-7,15H,8-9H2,1-3H3,(H,19,21)
InChIKeyAIYNOYMNWIUARG-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.14
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632372) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632372
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)(C)n1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)20-16-11(7-18-20)15(24-8-14(21)19-16)10-4-5-12-13(6-10)23-9-22-12/h4-7,15H,8-9H2,1-3H3,(H,19,21)
InChIKeyAIYNOYMNWIUARG-UHFFFAOYSA-N
XLogP3.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632372) is 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)(C)n1ncc2c1NC(=O)CSC2c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AIYNOYMNWIUARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-17(2,3)20-16-11(7-18-20)15(24-8-14(21)19-16)10-4-5-12-13(6-10)23-9-22-12/h4-7,15H,8-9H2,1-3H3,(H,19,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 345.42 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-tert-butyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).