[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone

C20H26N4O4S — CID 155902046

IUPAC[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone
SMILESCOCCN1Cc2c(C(=O)N3CCCCC3C)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O4S/c1-15-7-5-6-10-23(15)20(25)19-17-13-22(11-12-28-2)29(26,27)18-9-4-3-8-16(18)24(17)14-21-19/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3
InChIKeyZPRDUSPMNPKEFZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.04
Rot. Bonds4

About [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone

[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 155902046) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone
PubChem CID155902046
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone
SMILESCOCCN1Cc2c(C(=O)N3CCCCC3C)ncn2-c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O4S/c1-15-7-5-6-10-23(15)20(25)19-17-13-22(11-12-28-2)29(26,27)18-9-4-3-8-16(18)24(17)14-21-19/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3
InChIKeyZPRDUSPMNPKEFZ-UHFFFAOYSA-N
XLogP2.04
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone (CID 155902046) is [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone is COCCN1Cc2c(C(=O)N3CCCCC3C)ncn2-c2ccccc2S1(=O)=O.
What is the InChIKey of [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is ZPRDUSPMNPKEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-15-7-5-6-10-23(15)20(25)19-17-13-22(11-12-28-2)29(26,27)18-9-4-3-8-16(18)24(17)14-21-19/h3-4,8-9,14-15H,5-7,10-13H2,1-2H3.
What are the key properties of [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone?
[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 418.52 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 155902046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).