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

C25H29N5O3 — CID 55890771

IUPACN-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
SMILESCCN(C(=O)Cc1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1)c1ccccc1
InChIInChI=1S/C25H29N5O3/c1-2-28(21-9-5-3-6-10-21)24(32)17-19-12-14-20(15-13-19)26-23(31)18-30-25(33)29-16-8-4-7-11-22(29)27-30/h3,5-6,9-10,12-15H,2,4,7-8,11,16-18H2,1H3,(H,26,31)
InChIKeyVTAZZRSLTDGVKY-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.01
Rot. Bonds7

About 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

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 (PubChem CID 55890771) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID55890771
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-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
SMILESCCN(C(=O)Cc1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1)c1ccccc1
InChIInChI=1S/C25H29N5O3/c1-2-28(21-9-5-3-6-10-21)24(32)17-19-12-14-20(15-13-19)26-23(31)18-30-25(33)29-16-8-4-7-11-22(29)27-30/h3,5-6,9-10,12-15H,2,4,7-8,11,16-18H2,1H3,(H,26,31)
InChIKeyVTAZZRSLTDGVKY-UHFFFAOYSA-N
XLogP3.01
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
2-chloro-N,N-diethyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 55673151
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 91906318
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
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55582986
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-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55561532
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-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
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-[[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-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-phenylpropanamide
CID 55817357

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)Cc1ccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)cc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is VTAZZRSLTDGVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-2-28(21-9-5-3-6-10-21)24(32)17-19-12-14-20(15-13-19)26-23(31)18-30-25(33)29-16-8-4-7-11-22(29)27-30/h3,5-6,9-10,12-15H,2,4,7-8,11,16-18H2,1H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 447.54 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55890771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).