N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide

C22H18N6O4S — CID 3213522

IUPACN-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIInChI=1S/C22H18N6O4S/c1-14(29)15-7-9-18(10-8-15)28-22(25-26-27-28)33-13-20(30)23-16-4-2-5-17(12-16)24-21(31)19-6-3-11-32-19/h2-12H,13H2,1H3,(H,23,30)(H,24,31)
InChIKeyPYJXQKMTKHWHCN-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.44
Rot. Bonds8

About N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide

N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide (PubChem CID 3213522) has the molecular formula C22H18N6O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
PubChem CID3213522
Molecular FormulaC22H18N6O4S
Molecular Weight462.49 g/mol
Exact Mass462.11
IUPAC NameN-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
SMILESCC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIInChI=1S/C22H18N6O4S/c1-14(29)15-7-9-18(10-8-15)28-22(25-26-27-28)33-13-20(30)23-16-4-2-5-17(12-16)24-21(31)19-6-3-11-32-19/h2-12H,13H2,1H3,(H,23,30)(H,24,31)
InChIKeyPYJXQKMTKHWHCN-UHFFFAOYSA-N
XLogP3.44
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-benzamido-1-phenyl-1H-1,2,4-triazol-5-yl)furan-2-carboxamide
CID 660706
Furan-2-carboxylic acid {3-[2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 646208
Furan-2-carboxylic acid (3-{2-[1-(3,5-dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-phenyl)-amide
CID 652737
4-{5-[(2-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 653523
Furan-2-carboxylic acid {3-[2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 654638
Furan-2-carboxylic acid N'-{2-[1-(2,4-dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetyl}-hydrazide
CID 1452271
N'-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 1452274
Furan-2-carboxylic acid N'-{2-[1-(4-ethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetyl}-hydrazide
CID 3212961
4-{5-[(4-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzamide
CID 2254911
2-[1-(4-Acetyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 649982
N-[4-[5-[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
CID 3212991
N-[3-[[2-[1-(3-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
CID 647010

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide (CID 3213522) is N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide is CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1.
What is the InChIKey of N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is PYJXQKMTKHWHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4S/c1-14(29)15-7-9-18(10-8-15)28-22(25-26-27-28)33-13-20(30)23-16-4-2-5-17(12-16)24-21(31)19-6-3-11-32-19/h2-12H,13H2,1H3,(H,23,30)(H,24,31).
What are the key properties of N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[1-(4-acetylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 3213522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).