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

C20H22N6O2S — CID 16882084

IUPAC3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cccc2sc(NC(=O)CCn3cnc4c(cnn4C(C)(C)C)c3=O)nc12
InChIInChI=1S/C20H22N6O2S/c1-12-6-5-7-14-16(12)24-19(29-14)23-15(27)8-9-25-11-21-17-13(18(25)28)10-22-26(17)20(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,23,24,27)
InChIKeyLMWPUOVHCGSRAM-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.29
Rot. Bonds4

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

3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 16882084) 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-(4-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID16882084
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCc1cccc2sc(NC(=O)CCn3cnc4c(cnn4C(C)(C)C)c3=O)nc12
InChIInChI=1S/C20H22N6O2S/c1-12-6-5-7-14-16(12)24-19(29-14)23-15(27)8-9-25-11-21-17-13(18(25)28)10-22-26(17)20(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,23,24,27)
InChIKeyLMWPUOVHCGSRAM-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

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Related Compounds

3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 16882668
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16882089
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methoxyphenyl)propanamide
CID 16882022
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-ethylpropanamide
CID 16881949
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 16881983
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 17422636
3-indolo[3,2-b]quinoxalin-6-yl-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 108794823
N-(5-benzyl-1,3-thiazol-2-yl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 17427156
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 18135694
3-(6-chloroindazol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 75538332
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (CID 16882084) is 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-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-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is Cc1cccc2sc(NC(=O)CCn3cnc4c(cnn4C(C)(C)C)c3=O)nc12.
What is the InChIKey of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is LMWPUOVHCGSRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-12-6-5-7-14-16(12)24-19(29-14)23-15(27)8-9-25-11-21-17-13(18(25)28)10-22-26(17)20(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,23,24,27).
What are the key properties of 3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-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-(4-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16882084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).