N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide

C42H45N7O3S — CID 166344426

IUPACN-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide
SMILESCCN(Cc1cc(C)c(OCc2ccccc2C)c(C)c1)C(=O)c1cccc(C(=O)N2CCC(n3cc(Cn4ccnc4-c4cccs4)nn3)CC2)c1
InChIInChI=1S/C42H45N7O3S/c1-5-46(25-32-22-30(3)39(31(4)23-32)52-28-35-11-7-6-10-29(35)2)41(50)33-12-8-13-34(24-33)42(51)47-18-15-37(16-19-47)49-27-36(44-45-49)26-48-20-17-43-40(48)38-14-9-21-53-38/h6-14,17,20-24,27,37H,5,15-16,18-19,25-26,28H2,1-4H3
InChIKeyUKFRDKVFXIIQEL-UHFFFAOYSA-N
MW727.94 g/mol
LogP7.90
Rot. Bonds12

About N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide

N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide (PubChem CID 166344426) has the molecular formula C42H45N7O3S and a molecular weight of 727.94 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide
PubChem CID166344426
Molecular FormulaC42H45N7O3S
Molecular Weight727.94 g/mol
Exact Mass727.33
IUPAC NameN-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide
SMILESCCN(Cc1cc(C)c(OCc2ccccc2C)c(C)c1)C(=O)c1cccc(C(=O)N2CCC(n3cc(Cn4ccnc4-c4cccs4)nn3)CC2)c1
InChIInChI=1S/C42H45N7O3S/c1-5-46(25-32-22-30(3)39(31(4)23-32)52-28-35-11-7-6-10-29(35)2)41(50)33-12-8-13-34(24-33)42(51)47-18-15-37(16-19-47)49-27-36(44-45-49)26-48-20-17-43-40(48)38-14-9-21-53-38/h6-14,17,20-24,27,37H,5,15-16,18-19,25-26,28H2,1-4H3
InChIKeyUKFRDKVFXIIQEL-UHFFFAOYSA-N
XLogP7.90
TPSA98.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.94
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide?
The IUPAC name of N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide (CID 166344426) is N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide?
The canonical SMILES for N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide is CCN(Cc1cc(C)c(OCc2ccccc2C)c(C)c1)C(=O)c1cccc(C(=O)N2CCC(n3cc(Cn4ccnc4-c4cccs4)nn3)CC2)c1.
What is the InChIKey of N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide?
The InChIKey is UKFRDKVFXIIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N7O3S/c1-5-46(25-32-22-30(3)39(31(4)23-32)52-28-35-11-7-6-10-29(35)2)41(50)33-12-8-13-34(24-33)42(51)47-18-15-37(16-19-47)49-27-36(44-45-49)26-48-20-17-43-40(48)38-14-9-21-53-38/h6-14,17,20-24,27,37H,5,15-16,18-19,25-26,28H2,1-4H3.
What are the key properties of N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide?
N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide has a molecular weight of 727.94 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-[(2-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-3-[4-[4-[(2-thiophen-2-ylimidazol-1-yl)methyl]triazol-1-yl]piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 166344426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).