N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C26H33N5O3S — CID 24525567

IUPACN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc2C)CC1
InChIInChI=1S/C26H33N5O3S/c1-3-29-13-15-30(16-14-29)22-11-9-21(17-19(22)2)27-26(32)20-8-10-23-24(18-20)35(33,34)28-25-7-5-4-6-12-31(23)25/h8-11,17-18H,3-7,12-16H2,1-2H3,(H,27,32)
InChIKeyLJGCXUNQTYYCTB-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.87
Rot. Bonds4

About N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 24525567) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID24525567
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc2C)CC1
InChIInChI=1S/C26H33N5O3S/c1-3-29-13-15-30(16-14-29)22-11-9-21(17-19(22)2)27-26(32)20-8-10-23-24(18-20)35(33,34)28-25-7-5-4-6-12-31(23)25/h8-11,17-18H,3-7,12-16H2,1-2H3,(H,27,32)
InChIKeyLJGCXUNQTYYCTB-UHFFFAOYSA-N
XLogP3.87
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 18777752
N-(3-methoxyphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8714125
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
N-(4-methoxy-3-sulfamoylphenyl)-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 4844640
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide
CID 41478998
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
CID 17455355
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-nitrobenzamide
CID 27050616
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430491
N-[(1R,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40790971
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
N-[2-(4-methoxyphenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24980963

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 24525567) is N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc2C)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is LJGCXUNQTYYCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-3-29-13-15-30(16-14-29)22-11-9-21(17-19(22)2)27-26(32)20-8-10-23-24(18-20)35(33,34)28-25-7-5-4-6-12-31(23)25/h8-11,17-18H,3-7,12-16H2,1-2H3,(H,27,32).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 24525567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).