3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C20H22N6O2S — CID 16882083

IUPAC3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)CCn3cnc4c(cnn4C(C)(C)C)c3=O)sc2c1
InChIInChI=1S/C20H22N6O2S/c1-12-5-6-14-15(9-12)29-19(23-14)24-16(27)7-8-25-11-21-17-13(18(25)28)10-22-26(17)20(2,3)4/h5-6,9-11H,7-8H2,1-4H3,(H,23,24,27)
InChIKeyBNTZGDNYYVTFCT-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.29
Rot. Bonds4

About 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16882083) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID16882083
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1ccc2nc(NC(=O)CCn3cnc4c(cnn4C(C)(C)C)c3=O)sc2c1
InChIInChI=1S/C20H22N6O2S/c1-12-5-6-14-15(9-12)29-19(23-14)24-16(27)7-8-25-11-21-17-13(18(25)28)10-22-26(17)20(2,3)4/h5-6,9-11H,7-8H2,1-4H3,(H,23,24,27)
InChIKeyBNTZGDNYYVTFCT-UHFFFAOYSA-N
XLogP3.29
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide 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 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 16882083) is 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1ccc2nc(NC(=O)CCn3cnc4c(cnn4C(C)(C)C)c3=O)sc2c1.
What is the InChIKey of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is BNTZGDNYYVTFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-12-5-6-14-15(9-12)29-19(23-14)24-16(27)7-8-25-11-21-17-13(18(25)28)10-22-26(17)20(2,3)4/h5-6,9-11H,7-8H2,1-4H3,(H,23,24,27).
What are the key properties of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 410.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16882083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).