4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

C20H17N5O4S — CID 68645928

IUPAC4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCC(=O)N1CCN(c2ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n2)CC1
InChIInChI=1S/C20H17N5O4S/c1-11(26)23-6-8-24(9-7-23)20-21-10-12-16(27)15(19(28)29)18-25(17(12)22-20)13-4-2-3-5-14(13)30-18/h2-5,10H,6-9H2,1H3,(H,28,29)
InChIKeyAGPLEMWQLWGFLB-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.82
Rot. Bonds2

About 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (PubChem CID 68645928) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
PubChem CID68645928
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCC(=O)N1CCN(c2ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n2)CC1
InChIInChI=1S/C20H17N5O4S/c1-11(26)23-6-8-24(9-7-23)20-21-10-12-16(27)15(19(28)29)18-25(17(12)22-20)13-4-2-3-5-14(13)30-18/h2-5,10H,6-9H2,1H3,(H,28,29)
InChIKeyAGPLEMWQLWGFLB-UHFFFAOYSA-N
XLogP1.82
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (CID 68645928) is 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is CC(=O)N1CCN(c2ncc3c(=O)c(C(=O)O)c4sc5ccccc5n4c3n2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The InChIKey is AGPLEMWQLWGFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-11(26)23-6-8-24(9-7-23)20-21-10-12-16(27)15(19(28)29)18-25(17(12)22-20)13-4-2-3-5-14(13)30-18/h2-5,10H,6-9H2,1H3,(H,28,29).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is sourced from PubChem (CID 68645928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).