2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide

C20H29N3O3S — CID 22588563

IUPAC2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1
InChIInChI=1S/C20H29N3O3S/c1-15(2)9-12-21-19(24)14-20(10-5-6-11-20)13-18-22-16-7-3-4-8-17(16)27(25,26)23-18/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyIJVJJBQLLVFCEE-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.70
Rot. Bonds7

About 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide

2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide (PubChem CID 22588563) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide
PubChem CID22588563
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1
InChIInChI=1S/C20H29N3O3S/c1-15(2)9-12-21-19(24)14-20(10-5-6-11-20)13-18-22-16-7-3-4-8-17(16)27(25,26)23-18/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyIJVJJBQLLVFCEE-UHFFFAOYSA-N
XLogP3.70
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide (CID 22588563) is 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CC1(CC2=NS(=O)(=O)c3ccccc3N2)CCCC1.
What is the InChIKey of 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide?
The InChIKey is IJVJJBQLLVFCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(2)9-12-21-19(24)14-20(10-5-6-11-20)13-18-22-16-7-3-4-8-17(16)27(25,26)23-18/h3-4,7-8,15H,5-6,9-14H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide?
2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide has a molecular weight of 391.54 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 22588563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).