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

C22H19N7O4S — CID 3213524

IUPACN-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIInChI=1S/C22H19N7O4S/c1-14(30)23-15-7-9-18(10-8-15)29-22(26-27-28-29)34-13-20(31)24-16-4-2-5-17(12-16)25-21(32)19-6-3-11-33-19/h2-12H,13H2,1H3,(H,23,30)(H,24,31)(H,25,32)
InChIKeyNIHJXJOJEAFOND-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.20
Rot. Bonds8

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

N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide (PubChem CID 3213524) has the molecular formula C22H19N7O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
PubChem CID3213524
Molecular FormulaC22H19N7O4S
Molecular Weight477.51 g/mol
Exact Mass477.12
IUPAC NameN-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIInChI=1S/C22H19N7O4S/c1-14(30)23-15-7-9-18(10-8-15)29-22(26-27-28-29)34-13-20(31)24-16-4-2-5-17(12-16)25-21(32)19-6-3-11-33-19/h2-12H,13H2,1H3,(H,23,30)(H,24,31)(H,25,32)
InChIKeyNIHJXJOJEAFOND-UHFFFAOYSA-N
XLogP3.20
TPSA144.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide (CID 3213524) is N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide is CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1.
What is the InChIKey of N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is NIHJXJOJEAFOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4S/c1-14(30)23-15-7-9-18(10-8-15)29-22(26-27-28-29)34-13-20(31)24-16-4-2-5-17(12-16)25-21(32)19-6-3-11-33-19/h2-12H,13H2,1H3,(H,23,30)(H,24,31)(H,25,32).
What are the key properties of N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide?
N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 3213524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).