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

C22H28N6O2 — CID 55855293

IUPACN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)Cn3nc4n(c3=O)CCCCC4)c2)n1
InChIInChI=1S/C22H28N6O2/c1-16-11-17(2)27(24-16)14-19-8-6-7-18(12-19)13-23-21(29)15-28-22(30)26-10-5-3-4-9-20(26)25-28/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3,(H,23,29)
InChIKeyOYKWXKPZCHRBGP-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.95
Rot. Bonds6

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

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 55855293) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID55855293
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)Cn3nc4n(c3=O)CCCCC4)c2)n1
InChIInChI=1S/C22H28N6O2/c1-16-11-17(2)27(24-16)14-19-8-6-7-18(12-19)13-23-21(29)15-28-22(30)26-10-5-3-4-9-20(26)25-28/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3,(H,23,29)
InChIKeyOYKWXKPZCHRBGP-UHFFFAOYSA-N
XLogP1.95
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-morpholin-4-ylacetamide
CID 75499508
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
3-fluoro-N-[3-[[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55894061
N-[[2-(methoxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32607028
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55717474
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 134018805
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55523655
N-(2-hydroxypropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110886642
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
N-ethyl-2-[4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]-N-phenylacetamide
CID 55890771
4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
CID 55769248

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 55855293) is N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is Cc1cc(C)n(Cc2cccc(CNC(=O)Cn3nc4n(c3=O)CCCCC4)c2)n1.
What is the InChIKey of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is OYKWXKPZCHRBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16-11-17(2)27(24-16)14-19-8-6-7-18(12-19)13-23-21(29)15-28-22(30)26-10-5-3-4-9-20(26)25-28/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3,(H,23,29).
What are the key properties of N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 408.51 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 55855293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).