2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide

C27H30N4O4S — CID 3701173

IUPAC2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3nc(C)ccc3C(=O)NCCc3cccs3)CC2)c1
InChIInChI=1S/C27H30N4O4S/c1-17-5-7-22(26(34)28-12-9-21-4-3-15-36-21)25(29-17)19-10-13-31(14-11-19)27(35)23-16-20(30-18(2)32)6-8-24(23)33/h3-8,15-16,19,33H,9-14H2,1-2H3,(H,28,34)(H,30,32)
InChIKeyWWAWMBZTXCXIEK-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.11
Rot. Bonds7

About 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide

2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide (PubChem CID 3701173) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
PubChem CID3701173
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3nc(C)ccc3C(=O)NCCc3cccs3)CC2)c1
InChIInChI=1S/C27H30N4O4S/c1-17-5-7-22(26(34)28-12-9-21-4-3-15-36-21)25(29-17)19-10-13-31(14-11-19)27(35)23-16-20(30-18(2)32)6-8-24(23)33/h3-8,15-16,19,33H,9-14H2,1-2H3,(H,28,34)(H,30,32)
InChIKeyWWAWMBZTXCXIEK-UHFFFAOYSA-N
XLogP4.11
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide (CID 3701173) is 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide is CC(=O)Nc1ccc(O)c(C(=O)N2CCC(c3nc(C)ccc3C(=O)NCCc3cccs3)CC2)c1.
What is the InChIKey of 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?
The InChIKey is WWAWMBZTXCXIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-17-5-7-22(26(34)28-12-9-21-4-3-15-36-21)25(29-17)19-10-13-31(14-11-19)27(35)23-16-20(30-18(2)32)6-8-24(23)33/h3-8,15-16,19,33H,9-14H2,1-2H3,(H,28,34)(H,30,32).
What are the key properties of 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?
2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-acetamido-2-hydroxybenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 3701173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).