1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid

C23H22N4O4S2 — CID 71269582

IUPAC1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIInChI=1S/C23H22N4O4S2/c1-14-2-3-15(23(28)29)12-27(14)33(30,31)17-5-6-19-18(11-17)20(8-9-24-19)26-16-4-7-22-21(10-16)25-13-32-22/h4-11,13-15H,2-3,12H2,1H3,(H,24,26)(H,28,29)
InChIKeyODHOXHJWTZTISJ-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.46
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid

1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 71269582) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID71269582
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
InChIInChI=1S/C23H22N4O4S2/c1-14-2-3-15(23(28)29)12-27(14)33(30,31)17-5-6-19-18(11-17)20(8-9-24-19)26-16-4-7-22-21(10-16)25-13-32-22/h4-11,13-15H,2-3,12H2,1H3,(H,24,26)(H,28,29)
InChIKeyODHOXHJWTZTISJ-UHFFFAOYSA-N
XLogP4.46
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 71269582) is 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is ODHOXHJWTZTISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-14-2-3-15(23(28)29)12-27(14)33(30,31)17-5-6-19-18(11-17)20(8-9-24-19)26-16-4-7-22-21(10-16)25-13-32-22/h4-11,13-15H,2-3,12H2,1H3,(H,24,26)(H,28,29).
What are the key properties of 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 482.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-5-ylamino)quinolin-6-yl]sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 71269582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).