2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide

C20H29N7O4S — CID 55692343

IUPAC2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H29N7O4S/c28-19(16-27-20(29)26-10-5-1-2-7-18(26)23-27)22-9-15-32(30,31)25-13-11-24(12-14-25)17-6-3-4-8-21-17/h3-4,6,8H,1-2,5,7,9-16H2,(H,22,28)
InChIKeyFUJMGJHPQKKMPL-UHFFFAOYSA-N
MW463.56 g/mol
LogP-0.57
Rot. Bonds7

About 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide

2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide (PubChem CID 55692343) has the molecular formula C20H29N7O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
PubChem CID55692343
Molecular FormulaC20H29N7O4S
Molecular Weight463.56 g/mol
Exact Mass463.20
IUPAC Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H29N7O4S/c28-19(16-27-20(29)26-10-5-1-2-7-18(26)23-27)22-9-15-32(30,31)25-13-11-24(12-14-25)17-6-3-4-8-21-17/h3-4,6,8H,1-2,5,7,9-16H2,(H,22,28)
InChIKeyFUJMGJHPQKKMPL-UHFFFAOYSA-N
XLogP-0.57
TPSA122.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide with MolForge

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Related Compounds

2-(2-chlorophenyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 25285260
3-(phenylcarbamoylamino)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]propanamide
CID 55963186
2-(pyridin-2-ylmethylsulfanyl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55822727
2-cyclohexyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
CID 42438806
N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438737
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55962807
3-cyclopentyl-N-[3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylpropyl]propanamide
CID 42438818
2-(2-ethoxyphenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 55838125
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110908946
2-methyl-N-[2-oxo-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethylamino]ethyl]benzamide
CID 55692362
2-(3,4-dichlorophenoxy)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide
CID 46456245
4-fluoro-N-[2-oxo-2-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethylamino]ethyl]benzamide
CID 46455798

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide?
The IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide (CID 55692343) is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide.
What is the SMILES notation for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide?
The canonical SMILES for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide?
The InChIKey is FUJMGJHPQKKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4S/c28-19(16-27-20(29)26-10-5-1-2-7-18(26)23-27)22-9-15-32(30,31)25-13-11-24(12-14-25)17-6-3-4-8-21-17/h3-4,6,8H,1-2,5,7,9-16H2,(H,22,28).
What are the key properties of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide?
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide has a molecular weight of 463.56 g/mol, XLogP of -0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]acetamide is sourced from PubChem (CID 55692343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).