N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C19H22N6O2S — CID 118679983

IUPACN-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C(=O)n3ccc(C)n3)nn1C(C)C)C(C)C2
InChIInChI=1S/C19H22N6O2S/c1-9(2)25-16-14(15(23-25)18(27)24-7-6-11(4)22-24)10(3)8-13-17(16)28-19(21-13)20-12(5)26/h6-7,9-10H,8H2,1-5H3,(H,20,21,26)
InChIKeyZKGCYNROXXMTBP-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.40
Rot. Bonds3

About N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 118679983) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID118679983
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(C(=O)n3ccc(C)n3)nn1C(C)C)C(C)C2
InChIInChI=1S/C19H22N6O2S/c1-9(2)25-16-14(15(23-25)18(27)24-7-6-11(4)22-24)10(3)8-13-17(16)28-19(21-13)20-12(5)26/h6-7,9-10H,8H2,1-5H3,(H,20,21,26)
InChIKeyZKGCYNROXXMTBP-UHFFFAOYSA-N
XLogP3.40
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

12-acetamido-N-phenyl-3-propan-2-yl-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-5-carboxamide
CID 58256643
1-methyl-3-[4-methyl-1-propan-2-yl-3-(6-propyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
CID 158765022
N-[(5S)-5-methyl-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 40512923
N-[4-methyl-3-[6-(methylamino)-3-pyridinyl]-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 87754746
N-[3-(6-ethyl-3-pyridinyl)-4-methyl-1-(2-methylphenyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 159148594
1-methyl-3-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]urea
CID 88574837
N-[(5R)-7-oxo-5-phenyl-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 714175
2-methoxyethyl N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
CID 89148879
3-methoxy-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]propanamide
CID 58265560
2-imidazol-1-yl-N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 58265734
N-[3-(6-methyl-3-pyridinyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-2-piperazin-1-ylacetamide
CID 143862056
N-[(7S)-7-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 166874093

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 118679983) is N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(C(=O)n3ccc(C)n3)nn1C(C)C)C(C)C2.
What is the InChIKey of N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is ZKGCYNROXXMTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-9(2)25-16-14(15(23-25)18(27)24-7-6-11(4)22-24)10(3)8-13-17(16)28-19(21-13)20-12(5)26/h6-7,9-10H,8H2,1-5H3,(H,20,21,26).
What are the key properties of N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(3-methylpyrazole-1-carbonyl)-1-propan-2-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 118679983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).