4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide

C26H31N5O3 — CID 55678116

IUPAC4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1
InChIInChI=1S/C26H31N5O3/c1-26(2,3)19-14-12-18(13-15-19)24(33)28-21-10-7-6-9-20(21)27-23(32)17-31-25(34)30-16-8-4-5-11-22(30)29-31/h6-7,9-10,12-15H,4-5,8,11,16-17H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyARSHEEUZCDYCSB-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.96
Rot. Bonds5

About 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide

4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide (PubChem CID 55678116) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide
PubChem CID55678116
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1
InChIInChI=1S/C26H31N5O3/c1-26(2,3)19-14-12-18(13-15-19)24(33)28-21-10-7-6-9-20(21)27-23(32)17-31-25(34)30-16-8-4-5-11-22(30)29-31/h6-7,9-10,12-15H,4-5,8,11,16-17H2,1-3H3,(H,27,32)(H,28,33)
InChIKeyARSHEEUZCDYCSB-UHFFFAOYSA-N
XLogP3.96
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]-N-phenylbenzamide
CID 78887484
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(2-phenoxyphenyl)acetamide
CID 39677422
N-cyclopropyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 36557514
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 32768838
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55673836
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
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
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-[2-(dimethylamino)-1-phenylethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 86925602
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
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide (CID 55678116) is 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide?
The InChIKey is ARSHEEUZCDYCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-26(2,3)19-14-12-18(13-15-19)24(33)28-21-10-7-6-9-20(21)27-23(32)17-31-25(34)30-16-8-4-5-11-22(30)29-31/h6-7,9-10,12-15H,4-5,8,11,16-17H2,1-3H3,(H,27,32)(H,28,33).
What are the key properties of 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide?
4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide has a molecular weight of 461.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 55678116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).