1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C12H19N3OS — CID 135634533

IUPAC1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)C1SCC(=O)Nc2c1cnn2C(C)C
InChIInChI=1S/C12H19N3OS/c1-7(2)11-9-5-13-15(8(3)4)12(9)14-10(16)6-17-11/h5,7-8,11H,6H2,1-4H3,(H,14,16)
InChIKeyXNTHGQFIIQVYAF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.85
Rot. Bonds2

About 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634533) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634533
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)C1SCC(=O)Nc2c1cnn2C(C)C
InChIInChI=1S/C12H19N3OS/c1-7(2)11-9-5-13-15(8(3)4)12(9)14-10(16)6-17-11/h5,7-8,11H,6H2,1-4H3,(H,14,16)
InChIKeyXNTHGQFIIQVYAF-UHFFFAOYSA-N
XLogP2.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634533) is 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)C1SCC(=O)Nc2c1cnn2C(C)C.
What is the InChIKey of 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is XNTHGQFIIQVYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-7(2)11-9-5-13-15(8(3)4)12(9)14-10(16)6-17-11/h5,7-8,11H,6H2,1-4H3,(H,14,16).
What are the key properties of 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 253.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).