2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

C21H22N4O4S — CID 166127568

IUPAC2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(CNC(=O)C2CCN(c3nc4ccc(C(=O)O)cc4s3)CC2)ccn1
InChIInChI=1S/C21H22N4O4S/c1-29-18-10-13(4-7-22-18)12-23-19(26)14-5-8-25(9-6-14)21-24-16-3-2-15(20(27)28)11-17(16)30-21/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,23,26)(H,27,28)
InChIKeyVODHEZMRGWAVHE-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid

2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 166127568) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID166127568
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid
SMILESCOc1cc(CNC(=O)C2CCN(c3nc4ccc(C(=O)O)cc4s3)CC2)ccn1
InChIInChI=1S/C21H22N4O4S/c1-29-18-10-13(4-7-22-18)12-23-19(26)14-5-8-25(9-6-14)21-24-16-3-2-15(20(27)28)11-17(16)30-21/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,23,26)(H,27,28)
InChIKeyVODHEZMRGWAVHE-UHFFFAOYSA-N
XLogP2.93
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

N-[(2-methoxy-4-pyridinyl)methyl]cyclopropanecarboxamide
CID 60715595
N-[(3-chlorophenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 122176207
1-(6-bromo-1,3-benzothiazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 20886642
N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20886703
N-(2-methoxy-4-pyridinyl)-2-pyrrolidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 57412024
1-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 90611407
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpiperidine-4-carboxamide
CID 71802530
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604201
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 90611566
N-methoxy-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611632
1-(6-chloro-1,3-benzothiazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 4609437
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 22422089

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid (CID 166127568) is 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is COc1cc(CNC(=O)C2CCN(c3nc4ccc(C(=O)O)cc4s3)CC2)ccn1.
What is the InChIKey of 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is VODHEZMRGWAVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-29-18-10-13(4-7-22-18)12-23-19(26)14-5-8-25(9-6-14)21-24-16-3-2-15(20(27)28)11-17(16)30-21/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid?
2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 426.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methoxy-4-pyridinyl)methylcarbamoyl]piperidin-1-yl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166127568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).