N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide

C23H27N5O3S2 — CID 55335622

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)c(C)c2)CC1
InChIInChI=1S/C23H27N5O3S2/c1-3-26-8-10-27(11-9-26)18-5-6-19(16(2)14-18)24-22(29)17-4-7-20-21(15-17)32-23-25-33(30,31)13-12-28(20)23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,29)
InChIKeyVUMIYIFFUMLWAF-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.00
Rot. Bonds4

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (PubChem CID 55335622) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
PubChem CID55335622
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)c(C)c2)CC1
InChIInChI=1S/C23H27N5O3S2/c1-3-26-8-10-27(11-9-26)18-5-6-19(16(2)14-18)24-22(29)17-4-7-20-21(15-17)32-23-25-33(30,31)13-12-28(20)23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,29)
InChIKeyVUMIYIFFUMLWAF-UHFFFAOYSA-N
XLogP3.00
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (CID 55335622) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)SC3=NS(=O)(=O)CCN34)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The InChIKey is VUMIYIFFUMLWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-3-26-8-10-27(11-9-26)18-5-6-19(16(2)14-18)24-22(29)17-4-7-20-21(15-17)32-23-25-33(30,31)13-12-28(20)23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,29).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide has a molecular weight of 485.64 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is sourced from PubChem (CID 55335622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).