2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C20H23N5O4S — CID 169004195

IUPAC2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2ncccc2C(N)=O)s1
InChIInChI=1S/C20H23N5O4S/c1-11-5-6-13(14-7-8-15(30-14)18(27)22-2)25(10-11)20(29)19(28)24-17-12(16(21)26)4-3-9-23-17/h3-4,7-9,11,13H,5-6,10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,24,28)/t11-,13+/m1/s1
InChIKeyPCLAXAWNUYYJQB-YPMHNXCESA-N
MW429.50 g/mol
LogP1.54
Rot. Bonds4

About 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 169004195) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID169004195
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2ncccc2C(N)=O)s1
InChIInChI=1S/C20H23N5O4S/c1-11-5-6-13(14-7-8-15(30-14)18(27)22-2)25(10-11)20(29)19(28)24-17-12(16(21)26)4-3-9-23-17/h3-4,7-9,11,13H,5-6,10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,24,28)/t11-,13+/m1/s1
InChIKeyPCLAXAWNUYYJQB-YPMHNXCESA-N
XLogP1.54
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.54
H-Bond Donors ≤ 53
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 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 169004195) is 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is CNC(=O)c1ccc([C@@H]2CC[C@@H](C)CN2C(=O)C(=O)Nc2ncccc2C(N)=O)s1.
What is the InChIKey of 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is PCLAXAWNUYYJQB-YPMHNXCESA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-11-5-6-13(14-7-8-15(30-14)18(27)22-2)25(10-11)20(29)19(28)24-17-12(16(21)26)4-3-9-23-17/h3-4,7-9,11,13H,5-6,10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,24,28)/t11-,13+/m1/s1.
What are the key properties of 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S,5R)-5-methyl-2-[5-(methylcarbamoyl)thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 169004195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).