6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid

C22H24N4O2S — CID 66905757

IUPAC6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3nc(N4CCC(N5CCCCC5)C4)sc3c2)n1
InChIInChI=1S/C22H24N4O2S/c27-21(28)19-6-4-5-17(23-19)15-7-8-18-20(13-15)29-22(24-18)26-12-9-16(14-26)25-10-2-1-3-11-25/h4-8,13,16H,1-3,9-12,14H2,(H,27,28)
InChIKeyTYRBBSGERUGPRX-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.12
Rot. Bonds4

About 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid

6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid (PubChem CID 66905757) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid
PubChem CID66905757
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2ccc3nc(N4CCC(N5CCCCC5)C4)sc3c2)n1
InChIInChI=1S/C22H24N4O2S/c27-21(28)19-6-4-5-17(23-19)15-7-8-18-20(13-15)29-22(24-18)26-12-9-16(14-26)25-10-2-1-3-11-25/h4-8,13,16H,1-3,9-12,14H2,(H,27,28)
InChIKeyTYRBBSGERUGPRX-UHFFFAOYSA-N
XLogP4.12
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

ethyl 2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 74927118
1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridin-6-yl]phenyl]ethanone
CID 45482773
6-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridine-2-carboxylic acid
CID 63537874
6-bromo-2-[(3S)-3-piperidin-1-ylpiperidin-1-yl]-1,3-benzothiazole
CID 66905916
2-methyl-3-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-4-one
CID 66905638
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-methoxy-1,3-benzothiazole
CID 23728788
1-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]phenyl]ethanone
CID 45482714
(4-cyclohexylpiperazin-1-yl)-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90611834
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 107553915
1-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-4-yl]piperidin-3-ol
CID 70705789
2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63168560

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid (CID 66905757) is 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2ccc3nc(N4CCC(N5CCCCC5)C4)sc3c2)n1.
What is the InChIKey of 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid?
The InChIKey is TYRBBSGERUGPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-21(28)19-6-4-5-17(23-19)15-7-8-18-20(13-15)29-22(24-18)26-12-9-16(14-26)25-10-2-1-3-11-25/h4-8,13,16H,1-3,9-12,14H2,(H,27,28).
What are the key properties of 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid?
6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid has a molecular weight of 408.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66905757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).