N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide

C20H26N4O4S — CID 98669650

IUPACN-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCOCCN1Cc2c(C(=O)NC3CCCCC3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O4S/c1-28-12-11-23-13-17-19(20(25)22-15-7-3-2-4-8-15)21-14-24(17)16-9-5-6-10-18(16)29(23,26)27/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,25)
InChIKeyDPOQFMPWHWVSHX-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.09
Rot. Bonds5

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

N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 98669650) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID98669650
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
SMILESCOCCN1Cc2c(C(=O)NC3CCCCC3)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O4S/c1-28-12-11-23-13-17-19(20(25)22-15-7-3-2-4-8-15)21-14-24(17)16-9-5-6-10-18(16)29(23,26)27/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,25)
InChIKeyDPOQFMPWHWVSHX-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclobutyl-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97410659
N-cyclopropyl-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 98641796
[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 155902046
5-(cyclopropylmethyl)-N-(3-methoxypropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442950
[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
N-(3-ethoxypropyl)-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442856
N-cyclobutyl-6,6-dioxo-4,5-dihydroimidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 124522513
5-(2-methylpropyl)-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 134075374
5-methyl-6,6-dioxo-N-(oxolan-2-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 118739539
5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
CID 118741149
[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 97442953
methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid
CID 155856875

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide (CID 98669650) is N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is COCCN1Cc2c(C(=O)NC3CCCCC3)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is DPOQFMPWHWVSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-28-12-11-23-13-17-19(20(25)22-15-7-3-2-4-8-15)21-14-24(17)16-9-5-6-10-18(16)29(23,26)27/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,25).
What are the key properties of N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide?
N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 98669650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).