4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid

C24H27N5O5S — CID 22719539

IUPAC4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CCN(C(=O)O)CC2)c2sc(NC(=O)c3ccnc(N4CCOCC4)c3)nc12
InChIInChI=1S/C24H27N5O5S/c1-33-18-3-2-17(15-5-8-29(9-6-15)24(31)32)21-20(18)26-23(35-21)27-22(30)16-4-7-25-19(14-16)28-10-12-34-13-11-28/h2-4,7,14-15H,5-6,8-13H2,1H3,(H,31,32)(H,26,27,30)
InChIKeyVGLZPYKSYGGHEB-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.65
Rot. Bonds5

About 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid

4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid (PubChem CID 22719539) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
PubChem CID22719539
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CCN(C(=O)O)CC2)c2sc(NC(=O)c3ccnc(N4CCOCC4)c3)nc12
InChIInChI=1S/C24H27N5O5S/c1-33-18-3-2-17(15-5-8-29(9-6-15)24(31)32)21-20(18)26-23(35-21)27-22(30)16-4-7-25-19(14-16)28-10-12-34-13-11-28/h2-4,7,14-15H,5-6,8-13H2,1H3,(H,31,32)(H,26,27,30)
InChIKeyVGLZPYKSYGGHEB-UHFFFAOYSA-N
XLogP3.65
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid (CID 22719539) is 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid is COc1ccc(C2CCN(C(=O)O)CC2)c2sc(NC(=O)c3ccnc(N4CCOCC4)c3)nc12.
What is the InChIKey of 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid?
The InChIKey is VGLZPYKSYGGHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-33-18-3-2-17(15-5-8-29(9-6-15)24(31)32)21-20(18)26-23(35-21)27-22(30)16-4-7-25-19(14-16)28-10-12-34-13-11-28/h2-4,7,14-15H,5-6,8-13H2,1H3,(H,31,32)(H,26,27,30).
What are the key properties of 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid?
4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid has a molecular weight of 497.58 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22719539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).