N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide

C28H27N3O3S — CID 23878742

IUPACN-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide
SMILESNCc1cccc(CN(Cc2ccc(NC(=O)c3cccs3)cc2)C(=O)COc2ccccc2)c1
InChIInChI=1S/C28H27N3O3S/c29-17-22-6-4-7-23(16-22)19-31(27(32)20-34-25-8-2-1-3-9-25)18-21-11-13-24(14-12-21)30-28(33)26-10-5-15-35-26/h1-16H,17-20,29H2,(H,30,33)
InChIKeyLAQJQWNNSYDNPM-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.07
Rot. Bonds10

About N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide

N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 23878742) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide
PubChem CID23878742
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC NameN-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide
SMILESNCc1cccc(CN(Cc2ccc(NC(=O)c3cccs3)cc2)C(=O)COc2ccccc2)c1
InChIInChI=1S/C28H27N3O3S/c29-17-22-6-4-7-23(16-22)19-31(27(32)20-34-25-8-2-1-3-9-25)18-21-11-13-24(14-12-21)30-28(33)26-10-5-15-35-26/h1-16H,17-20,29H2,(H,30,33)
InChIKeyLAQJQWNNSYDNPM-UHFFFAOYSA-N
XLogP5.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]-4-tert-butylbenzamide
CID 23826240
N-[3-(2-amino-2-oxoethoxy)phenyl]thiophene-2-carboxamide
CID 46529043
ethyl 2-[3-[[4-(thiophene-2-carbonylamino)benzoyl]amino]phenoxy]acetate
CID 39268528
N-[2-[[[3-(aminomethyl)phenyl]methyl-(cyclopropanecarbonyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23820529
N-[4-[2-(4-ethylphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxamide
CID 19645321
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30818019
N-[4-[[[3-(aminomethyl)phenyl]methyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]-4-fluorobenzamide
CID 23994598
N-[4-(hydroxymethyl)phenyl]thiophene-2-carboxamide
CID 64792647
N-[3-(aminomethyl)phenyl]-2-phenoxyacetamide
CID 16781265
[4-(thiophene-2-carbonylamino)phenyl] 2-phenylmethoxyacetate
CID 102603587
N-[4-[[(3-amino-2,2-dimethylpropyl)-(3-fluorobenzoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23937548
N-(3-aminopropyl)-N-benzyl-2-phenoxyacetamide;hydrochloride
CID 120649017

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide (CID 23878742) is N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide is NCc1cccc(CN(Cc2ccc(NC(=O)c3cccs3)cc2)C(=O)COc2ccccc2)c1.
What is the InChIKey of N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide?
The InChIKey is LAQJQWNNSYDNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c29-17-22-6-4-7-23(16-22)19-31(27(32)20-34-25-8-2-1-3-9-25)18-21-11-13-24(14-12-21)30-28(33)26-10-5-15-35-26/h1-16H,17-20,29H2,(H,30,33).
What are the key properties of N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide?
N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-(aminomethyl)phenyl]methyl-(2-phenoxyacetyl)amino]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 23878742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).