2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C21H25N5O5S — CID 175707955

IUPAC2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](c2ccc(NS(C)(=O)=O)cc2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1
InChIInChI=1S/C21H25N5O5S/c1-13-5-10-17(14-6-8-15(9-7-14)25-32(2,30)31)26(12-13)21(29)20(28)24-19-16(18(22)27)4-3-11-23-19/h3-4,6-9,11,13,17,25H,5,10,12H2,1-2H3,(H2,22,27)(H,23,24,28)/t13-,17+/m1/s1
InChIKeyJXYDPLOTLFNPFG-DYVFJYSZSA-N
MW459.53 g/mol
LogP1.49
Rot. Bonds5

About 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 175707955) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID175707955
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESC[C@@H]1CC[C@@H](c2ccc(NS(C)(=O)=O)cc2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1
InChIInChI=1S/C21H25N5O5S/c1-13-5-10-17(14-6-8-15(9-7-14)25-32(2,30)31)26(12-13)21(29)20(28)24-19-16(18(22)27)4-3-11-23-19/h3-4,6-9,11,13,17,25H,5,10,12H2,1-2H3,(H2,22,27)(H,23,24,28)/t13-,17+/m1/s1
InChIKeyJXYDPLOTLFNPFG-DYVFJYSZSA-N
XLogP1.49
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.49
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)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 175707955) is 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is C[C@@H]1CC[C@@H](c2ccc(NS(C)(=O)=O)cc2)N(C(=O)C(=O)Nc2ncccc2C(N)=O)C1.
What is the InChIKey of 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is JXYDPLOTLFNPFG-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-13-5-10-17(14-6-8-15(9-7-14)25-32(2,30)31)26(12-13)21(29)20(28)24-19-16(18(22)27)4-3-11-23-19/h3-4,6-9,11,13,17,25H,5,10,12H2,1-2H3,(H2,22,27)(H,23,24,28)/t13-,17+/m1/s1.
What are the key properties of 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S,5R)-2-[4-(methanesulfonamido)phenyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 175707955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).