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

C24H24N4O3S2 — CID 24509081

IUPACN-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCc1nc(-c2ccc(CNC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc2)cs1
InChIInChI=1S/C24H24N4O3S2/c1-16-26-20(15-32-16)18-8-6-17(7-9-18)14-25-24(29)19-10-11-21-22(13-19)33(30,31)27-23-5-3-2-4-12-28(21)23/h6-11,13,15H,2-5,12,14H2,1H3,(H,25,29)
InChIKeyZOHYAXPLMOQHAL-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.53
Rot. Bonds4

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

N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 24509081) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID24509081
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC NameN-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCc1nc(-c2ccc(CNC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc2)cs1
InChIInChI=1S/C24H24N4O3S2/c1-16-26-20(15-32-16)18-8-6-17(7-9-18)14-25-24(29)19-10-11-21-22(13-19)33(30,31)27-23-5-3-2-4-12-28(21)23/h6-11,13,15H,2-5,12,14H2,1H3,(H,25,29)
InChIKeyZOHYAXPLMOQHAL-UHFFFAOYSA-N
XLogP4.53
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898
3-fluoro-4-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]benzamide
CID 25397907
N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24542694
5,5-dioxo-N-(1,3-thiazol-2-yl)-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8762678
N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9490533
3,5-difluoro-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]benzamide
CID 25397079
N-[2-(furan-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24542560
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25328524
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
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
2-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25411663
4-butyl-3-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100801775

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-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-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 24509081) is N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-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-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-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-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is Cc1nc(-c2ccc(CNC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc2)cs1.
What is the InChIKey of N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is ZOHYAXPLMOQHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-16-26-20(15-32-16)18-8-6-17(7-9-18)14-25-24(29)19-10-11-21-22(13-19)33(30,31)27-23-5-3-2-4-12-28(21)23/h6-11,13,15H,2-5,12,14H2,1H3,(H,25,29).
What are the key properties of N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 480.62 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 24509081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).