5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide

C20H26N4O4S — CID 134075374

IUPAC5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCC(C)CN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O4S/c1-14(2)11-23-12-17-19(20(25)21-10-15-6-5-9-28-15)22-13-24(17)16-7-3-4-8-18(16)29(23,26)27/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,21,25)
InChIKeySMRUAULKWSBPNJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.94
Rot. Bonds5

About 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide

5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 134075374) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound Name5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID134075374
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCC(C)CN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O4S/c1-14(2)11-23-12-17-19(20(25)21-10-15-6-5-9-28-15)22-13-24(17)16-7-3-4-8-18(16)29(23,26)27/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,21,25)
InChIKeySMRUAULKWSBPNJ-UHFFFAOYSA-N
XLogP1.94
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide with MolForge

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Related Compounds

5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 118739539
5-ethyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171672962
N-[2-(dimethylamino)ethyl]-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442888
5-amino-1-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442535
1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 42692723
5-amino-1-(2-ethylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 7442589
3-N-(3-methylbutyl)-1-N-(oxolan-2-ylmethyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109069475
N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazole-3-carboxamide
CID 146131521
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
CID 131661663
5-methyl-1-(2-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 42818052
N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-2-(oxolan-2-ylmethoxy)benzamide
CID 46536372
1-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 156601815

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 134075374) is 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is CC(C)CN1Cc2c(C(=O)NCC3CCCO3)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is SMRUAULKWSBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-14(2)11-23-12-17-19(20(25)21-10-15-6-5-9-28-15)22-13-24(17)16-7-3-4-8-18(16)29(23,26)27/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,21,25).
What are the key properties of 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 134075374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).