N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine

C22H20N5OPS — CID 165123397

IUPACN-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCn1cc(-c2cc3nccc(Nc4ccc5scnc5c4)c3cc2P(C)(C)=O)cn1
InChIInChI=1S/C22H20N5OPS/c1-27-12-14(11-25-27)16-9-19-17(10-21(16)29(2,3)28)18(6-7-23-19)26-15-4-5-22-20(8-15)24-13-30-22/h4-13H,1-3H3,(H,23,26)
InChIKeyDGERZNCCPYFDAD-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.24
Rot. Bonds4

About N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine

N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 165123397) has the molecular formula C22H20N5OPS and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID165123397
Molecular FormulaC22H20N5OPS
Molecular Weight433.48 g/mol
Exact Mass433.11
IUPAC NameN-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine
SMILESCn1cc(-c2cc3nccc(Nc4ccc5scnc5c4)c3cc2P(C)(C)=O)cn1
InChIInChI=1S/C22H20N5OPS/c1-27-12-14(11-25-27)16-9-19-17(10-21(16)29(2,3)28)18(6-7-23-19)26-15-4-5-22-20(8-15)24-13-30-22/h4-13H,1-3H3,(H,23,26)
InChIKeyDGERZNCCPYFDAD-UHFFFAOYSA-N
XLogP5.24
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine (CID 165123397) is N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine is Cn1cc(-c2cc3nccc(Nc4ccc5scnc5c4)c3cc2P(C)(C)=O)cn1.
What is the InChIKey of N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is DGERZNCCPYFDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N5OPS/c1-27-12-14(11-25-27)16-9-19-17(10-21(16)29(2,3)28)18(6-7-23-19)26-15-4-5-22-20(8-15)24-13-30-22/h4-13H,1-3H3,(H,23,26).
What are the key properties of N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine?
N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 433.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-dimethylphosphoryl-7-(1-methylpyrazol-4-yl)quinolin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 165123397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).