N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide

C22H19N3O3S — CID 9260214

IUPACN-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESN#CCc1ccc(NC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H19N3O3S/c23-12-11-16-7-9-17(10-8-16)25-22(27)19-5-1-2-6-20(19)29-15-21(26)24-14-18-4-3-13-28-18/h1-10,13H,11,14-15H2,(H,24,26)(H,25,27)
InChIKeyWMOHPVZDFKOYOZ-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.01
Rot. Bonds8

About N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide

N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 9260214) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID9260214
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESN#CCc1ccc(NC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H19N3O3S/c23-12-11-16-7-9-17(10-8-16)25-22(27)19-5-1-2-6-20(19)29-15-21(26)24-14-18-4-3-13-28-18/h1-10,13H,11,14-15H2,(H,24,26)(H,25,27)
InChIKeyWMOHPVZDFKOYOZ-UHFFFAOYSA-N
XLogP4.01
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide
CID 9411068
N-[2-(ethylamino)-2-oxoethyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9224560
N-[4-(cyanomethyl)phenyl]-2-methylsulfanylbenzamide
CID 2229918
N-[(2-chlorophenyl)methyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 9165300
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-quinolin-8-ylbenzamide
CID 8024111
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(imidazo[1,2-a]pyridin-2-ylmethyl)benzamide
CID 17441492
5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46327945
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
CID 8555349
2-(4-cyanophenyl)-N-(furan-2-ylmethyl)acetamide
CID 62404887
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzoate
CID 8555280
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
2-(2-amino-4-methylphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 43302465

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide (CID 9260214) is N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide is N#CCc1ccc(NC(=O)c2ccccc2SCC(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is WMOHPVZDFKOYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c23-12-11-16-7-9-17(10-8-16)25-22(27)19-5-1-2-6-20(19)29-15-21(26)24-14-18-4-3-13-28-18/h1-10,13H,11,14-15H2,(H,24,26)(H,25,27).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide?
N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 405.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 9260214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).