3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

C21H28N6O4S — CID 24646559

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3nnc4n3CCCCC4)c2)CC1
InChIInChI=1S/C21H28N6O4S/c1-16(28)25-10-12-26(13-11-25)32(30,31)18-7-5-6-17(14-18)21(29)22-15-20-24-23-19-8-3-2-4-9-27(19)20/h5-7,14H,2-4,8-13,15H2,1H3,(H,22,29)
InChIKeyOASVEEVMKLOBRU-UHFFFAOYSA-N
MW460.56 g/mol
LogP0.79
Rot. Bonds5

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (PubChem CID 24646559) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
PubChem CID24646559
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3nnc4n3CCCCC4)c2)CC1
InChIInChI=1S/C21H28N6O4S/c1-16(28)25-10-12-26(13-11-25)32(30,31)18-7-5-6-17(14-18)21(29)22-15-20-24-23-19-8-3-2-4-9-27(19)20/h5-7,14H,2-4,8-13,15H2,1H3,(H,22,29)
InChIKeyOASVEEVMKLOBRU-UHFFFAOYSA-N
XLogP0.79
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 51730663
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzylbenzamide
CID 7945609
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methylbutyl)benzamide
CID 26636971
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105522
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 24646566
3-fluoro-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 78837123
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(dimethylamino)ethyl]benzamide
CID 19257278
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(difluoromethoxy)phenyl]methyl]benzamide
CID 41368824
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24560634
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[2-(diethylamino)ethyl]benzamide
CID 19257232

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (CID 24646559) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3nnc4n3CCCCC4)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The InChIKey is OASVEEVMKLOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-16(28)25-10-12-26(13-11-25)32(30,31)18-7-5-6-17(14-18)21(29)22-15-20-24-23-19-8-3-2-4-9-27(19)20/h5-7,14H,2-4,8-13,15H2,1H3,(H,22,29).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide has a molecular weight of 460.56 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is sourced from PubChem (CID 24646559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).