N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C21H16N6OS2 — CID 16807866

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1ccc2nc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3)sc2c1
InChIInChI=1S/C21H16N6OS2/c1-13-7-8-16-17(9-13)30-21(25-16)26-18(28)11-29-20-15-10-24-27(19(15)22-12-23-20)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26,28)
InChIKeyNCFFBPINFBHVIA-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.46
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 16807866) has the molecular formula C21H16N6OS2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID16807866
Molecular FormulaC21H16N6OS2
Molecular Weight432.53 g/mol
Exact Mass432.08
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1ccc2nc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3)sc2c1
InChIInChI=1S/C21H16N6OS2/c1-13-7-8-16-17(9-13)30-21(25-16)26-18(28)11-29-20-15-10-24-27(19(15)22-12-23-20)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26,28)
InChIKeyNCFFBPINFBHVIA-UHFFFAOYSA-N
XLogP4.46
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,6-dibromo-4-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2048715
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 18135032
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18561828
2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 3459415
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-(2,5-dimethylphenyl)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199741
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 9319985
N-(6-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylsulfanylacetamide
CID 9457701
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1445593

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 16807866) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is Cc1ccc2nc(NC(=O)CSc3ncnc4c3cnn4-c3ccccc3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is NCFFBPINFBHVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS2/c1-13-7-8-16-17(9-13)30-21(25-16)26-18(28)11-29-20-15-10-24-27(19(15)22-12-23-20)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26,28).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 432.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 16807866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).