N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide

C21H17N3O3S — CID 55800453

IUPACN-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESN#CCOc1cccc(NC(=O)c2ccc(CNC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C21H17N3O3S/c22-10-11-27-18-4-1-3-17(13-18)24-20(25)16-8-6-15(7-9-16)14-23-21(26)19-5-2-12-28-19/h1-9,12-13H,11,14H2,(H,23,26)(H,24,25)
InChIKeyUDXVHKCLBGCGLI-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.83
Rot. Bonds7

About N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide

N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 55800453) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID55800453
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
SMILESN#CCOc1cccc(NC(=O)c2ccc(CNC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C21H17N3O3S/c22-10-11-27-18-4-1-3-17(13-18)24-20(25)16-8-6-15(7-9-16)14-23-21(26)19-5-2-12-28-19/h1-9,12-13H,11,14H2,(H,23,26)(H,24,25)
InChIKeyUDXVHKCLBGCGLI-UHFFFAOYSA-N
XLogP3.83
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[[4-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 46492094
4-(chloromethyl)-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43699575
N-[3-(cyanomethoxy)phenyl]-4-methoxybenzamide
CID 43369186
tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 31516554
N-[3-(cyanomethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 43369161
N-[[4-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 49336502
3-amino-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43708780
N-[[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 46485056
N-[3-[(thiophene-2-carbonylamino)methyl]phenyl]pyridine-3-carboxamide
CID 108926382
ethyl 2-[3-[[4-(thiophene-2-carbonylamino)benzoyl]amino]phenoxy]acetate
CID 39268528
4-bromo-3-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 80973651
N-[3-[(3-propoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 34368537

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide (CID 55800453) is N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide is N#CCOc1cccc(NC(=O)c2ccc(CNC(=O)c3cccs3)cc2)c1.
What is the InChIKey of N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is UDXVHKCLBGCGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c22-10-11-27-18-4-1-3-17(13-18)24-20(25)16-8-6-15(7-9-16)14-23-21(26)19-5-2-12-28-19/h1-9,12-13H,11,14H2,(H,23,26)(H,24,25).
What are the key properties of N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide?
N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-(cyanomethoxy)phenyl]carbamoyl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55800453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).