ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate

C30H37N5O4S — CID 21193334

IUPACethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(CNS(C)(=O)=O)c2)CCN(Cc2cnc(C)n2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H37N5O4S/c1-4-39-29(36)30(17-26-6-5-7-27(16-26)19-33-40(3,37)38)12-14-34(15-13-30)22-28-20-32-23(2)35(28)21-25-10-8-24(18-31)9-11-25/h5-11,16,20,33H,4,12-15,17,19,21-22H2,1-3H3
InChIKeyXNGKXYKQYHYIGL-UHFFFAOYSA-N
MW563.72 g/mol
LogP3.55
Rot. Bonds11

About ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 21193334) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID21193334
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Nameethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(CNS(C)(=O)=O)c2)CCN(Cc2cnc(C)n2Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C30H37N5O4S/c1-4-39-29(36)30(17-26-6-5-7-27(16-26)19-33-40(3,37)38)12-14-34(15-13-30)22-28-20-32-23(2)35(28)21-25-10-8-24(18-31)9-11-25/h5-11,16,20,33H,4,12-15,17,19,21-22H2,1-3H3
InChIKeyXNGKXYKQYHYIGL-UHFFFAOYSA-N
XLogP3.55
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate 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 ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate (CID 21193334) is ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(CNS(C)(=O)=O)c2)CCN(Cc2cnc(C)n2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is XNGKXYKQYHYIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-4-39-29(36)30(17-26-6-5-7-27(16-26)19-33-40(3,37)38)12-14-34(15-13-30)22-28-20-32-23(2)35(28)21-25-10-8-24(18-31)9-11-25/h5-11,16,20,33H,4,12-15,17,19,21-22H2,1-3H3.
What are the key properties of ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 563.72 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(4-cyanophenyl)methyl]-2-methylimidazol-4-yl]methyl]-4-[[3-(methanesulfonamidomethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 21193334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).