5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

C25H28N6O5S — CID 118114668

IUPAC5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(S(C)(=O)=O)cc4)n3)C2)cc1
InChIInChI=1S/C25H28N6O5S/c1-36-19-9-5-16(6-10-19)25(33)29-18-4-3-13-31(15-18)21-14-27-22(23(26)32)24(30-21)28-17-7-11-20(12-8-17)37(2,34)35/h5-12,14,18H,3-4,13,15H2,1-2H3,(H2,26,32)(H,28,30)(H,29,33)/t18-/m1/s1
InChIKeyBKVJGXSQCCPGDT-GOSISDBHSA-N
MW524.60 g/mol
LogP2.13
Rot. Bonds8

About 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide

5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (PubChem CID 118114668) has the molecular formula C25H28N6O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
PubChem CID118114668
Molecular FormulaC25H28N6O5S
Molecular Weight524.60 g/mol
Exact Mass524.18
IUPAC Name5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(S(C)(=O)=O)cc4)n3)C2)cc1
InChIInChI=1S/C25H28N6O5S/c1-36-19-9-5-16(6-10-19)25(33)29-18-4-3-13-31(15-18)21-14-27-22(23(26)32)24(30-21)28-17-7-11-20(12-8-17)37(2,34)35/h5-12,14,18H,3-4,13,15H2,1-2H3,(H2,26,32)(H,28,30)(H,29,33)/t18-/m1/s1
InChIKeyBKVJGXSQCCPGDT-GOSISDBHSA-N
XLogP2.13
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide (CID 118114668) is 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is COc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(S(C)(=O)=O)cc4)n3)C2)cc1.
What is the InChIKey of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
The InChIKey is BKVJGXSQCCPGDT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N6O5S/c1-36-19-9-5-16(6-10-19)25(33)29-18-4-3-13-31(15-18)21-14-27-22(23(26)32)24(30-21)28-17-7-11-20(12-8-17)37(2,34)35/h5-12,14,18H,3-4,13,15H2,1-2H3,(H2,26,32)(H,28,30)(H,29,33)/t18-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide?
5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-(4-methylsulfonylanilino)pyrazine-2-carboxamide is sourced from PubChem (CID 118114668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).