4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C13H21N3OS — CID 135634597

IUPAC4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CSC2C(C)(C)C
InChIInChI=1S/C13H21N3OS/c1-8(2)16-12-9(6-14-16)11(13(3,4)5)18-7-10(17)15-12/h6,8,11H,7H2,1-5H3,(H,15,17)
InChIKeyJDGPFDHENDZSED-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.24
Rot. Bonds1

About 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634597) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634597
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)n1ncc2c1NC(=O)CSC2C(C)(C)C
InChIInChI=1S/C13H21N3OS/c1-8(2)16-12-9(6-14-16)11(13(3,4)5)18-7-10(17)15-12/h6,8,11H,7H2,1-5H3,(H,15,17)
InChIKeyJDGPFDHENDZSED-UHFFFAOYSA-N
XLogP3.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634597) is 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)n1ncc2c1NC(=O)CSC2C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is JDGPFDHENDZSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-8(2)16-12-9(6-14-16)11(13(3,4)5)18-7-10(17)15-12/h6,8,11H,7H2,1-5H3,(H,15,17).
What are the key properties of 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 267.40 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).