6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid

C27H23N5O4S — CID 155343608

IUPAC6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12
InChIInChI=1S/C27H23N5O4S/c33-26(31-12-8-17(9-13-31)32-11-3-10-28-32)23-15-20(27(34)35)19-14-18(6-7-21(19)29-23)36-16-25-30-22-4-1-2-5-24(22)37-25/h1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,34,35)
InChIKeyKEZHHFDQQXWQTP-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.80
Rot. Bonds6

About 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid

6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid (PubChem CID 155343608) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid
PubChem CID155343608
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12
InChIInChI=1S/C27H23N5O4S/c33-26(31-12-8-17(9-13-31)32-11-3-10-28-32)23-15-20(27(34)35)19-14-18(6-7-21(19)29-23)36-16-25-30-22-4-1-2-5-24(22)37-25/h1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,34,35)
InChIKeyKEZHHFDQQXWQTP-UHFFFAOYSA-N
XLogP4.80
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid (CID 155343608) is 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid is O=C(O)c1cc(C(=O)N2CCC(n3cccn3)CC2)nc2ccc(OCc3nc4ccccc4s3)cc12.
What is the InChIKey of 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid?
The InChIKey is KEZHHFDQQXWQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c33-26(31-12-8-17(9-13-31)32-11-3-10-28-32)23-15-20(27(34)35)19-14-18(6-7-21(19)29-23)36-16-25-30-22-4-1-2-5-24(22)37-25/h1-7,10-11,14-15,17H,8-9,12-13,16H2,(H,34,35).
What are the key properties of 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid?
6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid has a molecular weight of 513.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 155343608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).