5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide

C19H19N7O3S — CID 2548048

IUPAC5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1
InChIInChI=1S/C19H19N7O3S/c1-10-3-4-11(2)15(5-10)26-19(23-24-25-26)30-9-16(27)22-14-7-12(17(20)28)6-13(8-14)18(21)29/h3-8H,9H2,1-2H3,(H2,20,28)(H2,21,29)(H,22,27)
InChIKeyOJZUXRXFTMUODL-UHFFFAOYSA-N
MW425.47 g/mol
LogP1.21
Rot. Bonds7

About 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide

5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide (PubChem CID 2548048) has the molecular formula C19H19N7O3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide
PubChem CID2548048
Molecular FormulaC19H19N7O3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1
InChIInChI=1S/C19H19N7O3S/c1-10-3-4-11(2)15(5-10)26-19(23-24-25-26)30-9-16(27)22-14-7-12(17(20)28)6-13(8-14)18(21)29/h3-8H,9H2,1-2H3,(H2,20,28)(H2,21,29)(H,22,27)
InChIKeyOJZUXRXFTMUODL-UHFFFAOYSA-N
XLogP1.21
TPSA158.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide (CID 2548048) is 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide is Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1.
What is the InChIKey of 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide?
The InChIKey is OJZUXRXFTMUODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S/c1-10-3-4-11(2)15(5-10)26-19(23-24-25-26)30-9-16(27)22-14-7-12(17(20)28)6-13(8-14)18(21)29/h3-8H,9H2,1-2H3,(H2,20,28)(H2,21,29)(H,22,27).
What are the key properties of 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide?
5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 425.47 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 2548048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).