N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide

C26H23N5O2S — CID 5062269

IUPACN-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H23N5O2S/c1-14-22-23(16-10-12-17(13-11-16)27-15(2)32)24-19(7-5-8-20(24)33)28-25(22)31(30-14)26-29-18-6-3-4-9-21(18)34-26/h3-4,6,9-13,23,28H,5,7-8H2,1-2H3,(H,27,32)
InChIKeyRDEVDJACNOOBBZ-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.31
Rot. Bonds3

About N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide

N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide (PubChem CID 5062269) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide
PubChem CID5062269
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC NameN-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H23N5O2S/c1-14-22-23(16-10-12-17(13-11-16)27-15(2)32)24-19(7-5-8-20(24)33)28-25(22)31(30-14)26-29-18-6-3-4-9-21(18)34-26/h3-4,6,9-13,23,28H,5,7-8H2,1-2H3,(H,27,32)
InChIKeyRDEVDJACNOOBBZ-UHFFFAOYSA-N
XLogP5.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide (CID 5062269) is N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide?
The InChIKey is RDEVDJACNOOBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-14-22-23(16-10-12-17(13-11-16)27-15(2)32)24-19(7-5-8-20(24)33)28-25(22)31(30-14)26-29-18-6-3-4-9-21(18)34-26/h3-4,6,9-13,23,28H,5,7-8H2,1-2H3,(H,27,32).
What are the key properties of N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide?
N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide has a molecular weight of 469.57 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1,3-benzothiazol-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]phenyl]acetamide is sourced from PubChem (CID 5062269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).