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

C22H23N5O3S — CID 45352571

IUPACN-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N5O3S/c1-14(21-24-16-7-4-5-8-17(16)25-21)23-22(28)15-10-11-18-19(13-15)31(29,30)26-20-9-3-2-6-12-27(18)20/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3,(H,23,28)(H,24,25)
InChIKeyIPXWQRRHHZSESU-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.54
Rot. Bonds3

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

N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 45352571) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID45352571
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC NameN-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H23N5O3S/c1-14(21-24-16-7-4-5-8-17(16)25-21)23-22(28)15-10-11-18-19(13-15)31(29,30)26-20-9-3-2-6-12-27(18)20/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3,(H,23,28)(H,24,25)
InChIKeyIPXWQRRHHZSESU-UHFFFAOYSA-N
XLogP3.54
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide with MolForge

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354524
N-[(1S)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354525
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-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 920428
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
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 2156760
4-(aminomethyl)-N-[1-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 82546053
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methylsulfinylbenzamide
CID 78806018
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-fluorobenzamide
CID 18116392
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 60620375
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 95233258

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 45352571) is N-[1-(1H-benzimidazol-2-yl)ethyl]-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-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is CC(NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is IPXWQRRHHZSESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-14(21-24-16-7-4-5-8-17(16)25-21)23-22(28)15-10-11-18-19(13-15)31(29,30)26-20-9-3-2-6-12-27(18)20/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3,(H,23,28)(H,24,25).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 45352571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).