5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C22H23N5O3S — CID 164751173

IUPAC5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCc1nc2cc(C3CCC(C)CN3C(=O)C(=O)Nc3cncc(C(N)=O)c3)ccc2s1
InChIInChI=1S/C22H23N5O3S/c1-12-3-5-18(14-4-6-19-17(8-14)25-13(2)31-19)27(11-12)22(30)21(29)26-16-7-15(20(23)28)9-24-10-16/h4,6-10,12,18H,3,5,11H2,1-2H3,(H2,23,28)(H,26,29)
InChIKeyQCHNQUBZUHOAPA-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.04
Rot. Bonds3

About 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 164751173) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID164751173
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCc1nc2cc(C3CCC(C)CN3C(=O)C(=O)Nc3cncc(C(N)=O)c3)ccc2s1
InChIInChI=1S/C22H23N5O3S/c1-12-3-5-18(14-4-6-19-17(8-14)25-13(2)31-19)27(11-12)22(30)21(29)26-16-7-15(20(23)28)9-24-10-16/h4,6-10,12,18H,3,5,11H2,1-2H3,(H2,23,28)(H,26,29)
InChIKeyQCHNQUBZUHOAPA-UHFFFAOYSA-N
XLogP3.04
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 164751173) is 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is Cc1nc2cc(C3CCC(C)CN3C(=O)C(=O)Nc3cncc(C(N)=O)c3)ccc2s1.
What is the InChIKey of 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is QCHNQUBZUHOAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12-3-5-18(14-4-6-19-17(8-14)25-13(2)31-19)27(11-12)22(30)21(29)26-16-7-15(20(23)28)9-24-10-16/h4,6-10,12,18H,3,5,11H2,1-2H3,(H2,23,28)(H,26,29).
What are the key properties of 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[5-methyl-2-(2-methyl-1,3-benzothiazol-5-yl)piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 164751173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).