pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate

C25H22N4O3S — CID 25155420

IUPACpyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C25H22N4O3S/c26-22-8-7-20(21-9-11-33-16-21)12-23(22)29-24(30)19-5-3-17(4-6-19)14-28-25(31)32-15-18-2-1-10-27-13-18/h1-13,16H,14-15,26H2,(H,28,31)(H,29,30)
InChIKeyZDLODVWVKREMMG-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.07
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 25155420) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID25155420
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Namepyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C25H22N4O3S/c26-22-8-7-20(21-9-11-33-16-21)12-23(22)29-24(30)19-5-3-17(4-6-19)14-28-25(31)32-15-18-2-1-10-27-13-18/h1-13,16H,14-15,26H2,(H,28,31)(H,29,30)
InChIKeyZDLODVWVKREMMG-UHFFFAOYSA-N
XLogP5.07
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 25155420) is pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is ZDLODVWVKREMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c26-22-8-7-20(21-9-11-33-16-21)12-23(22)29-24(30)19-5-3-17(4-6-19)14-28-25(31)32-15-18-2-1-10-27-13-18/h1-13,16H,14-15,26H2,(H,28,31)(H,29,30).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 458.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-3-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 25155420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).