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

C22H20N6O3S — CID 652737

IUPACN-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
SMILESCc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIInChI=1S/C22H20N6O3S/c1-14-9-15(2)11-18(10-14)28-22(25-26-27-28)32-13-20(29)23-16-5-3-6-17(12-16)24-21(30)19-7-4-8-31-19/h3-12H,13H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyOAHHCNDNHDRLMJ-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.86
Rot. Bonds7

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

N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide (PubChem CID 652737) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
PubChem CID652737
Molecular FormulaC22H20N6O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC NameN-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
SMILESCc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIInChI=1S/C22H20N6O3S/c1-14-9-15(2)11-18(10-14)28-22(25-26-27-28)32-13-20(29)23-16-5-3-6-17(12-16)24-21(30)19-7-4-8-31-19/h3-12H,13H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyOAHHCNDNHDRLMJ-UHFFFAOYSA-N
XLogP3.86
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8805926
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 858459
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706
N-(2,3-dimethylphenyl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8805931
2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8805938
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 1455252
N-[3-[(2-phenylsulfanylacetyl)amino]phenyl]furan-2-carboxamide
CID 1093492
N-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904484
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 2685083
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 3488518
N'-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]furan-2-carbohydrazide
CID 7646637

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide (CID 652737) is N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide is Cc1cc(C)cc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1.
What is the InChIKey of N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is OAHHCNDNHDRLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-14-9-15(2)11-18(10-14)28-22(25-26-27-28)32-13-20(29)23-16-5-3-6-17(12-16)24-21(30)19-7-4-8-31-19/h3-12H,13H2,1-2H3,(H,23,29)(H,24,30).
What are the key properties of N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 652737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).