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

C19H21N3O3S — CID 4519318

IUPAC4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)c2cnn(C3CCCCC3)c2N1
InChIInChI=1S/C19H21N3O3S/c23-17-10-26-18(12-6-7-15-16(8-12)25-11-24-15)14-9-20-22(19(14)21-17)13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2,(H,21,23)
InChIKeyGDBCZAYBLWQGBV-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.89
Rot. Bonds2

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

4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 4519318) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID4519318
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)c2cnn(C3CCCCC3)c2N1
InChIInChI=1S/C19H21N3O3S/c23-17-10-26-18(12-6-7-15-16(8-12)25-11-24-15)14-9-20-22(19(14)21-17)13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2,(H,21,23)
InChIKeyGDBCZAYBLWQGBV-UHFFFAOYSA-N
XLogP3.89
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.89
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-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 4519318) is 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CSC(c2ccc3c(c2)OCO3)c2cnn(C3CCCCC3)c2N1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is GDBCZAYBLWQGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-17-10-26-18(12-6-7-15-16(8-12)25-11-24-15)14-9-20-22(19(14)21-17)13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2,(H,21,23).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 371.46 g/mol, XLogP of 3.89, 2 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-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 4519318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).