N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide

C22H29N5O4 — CID 55653473

IUPACN-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)C1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1
InChIInChI=1S/C22H29N5O4/c1-31-18-8-5-4-7-17(18)23-21(29)16-10-13-25(14-11-16)20(28)15-27-22(30)26-12-6-2-3-9-19(26)24-27/h4-5,7-8,16H,2-3,6,9-15H2,1H3,(H,23,29)
InChIKeyQUOOXCSCWRUTJP-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.66
Rot. Bonds5

About N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide

N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide (PubChem CID 55653473) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide
PubChem CID55653473
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC NameN-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)C1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1
InChIInChI=1S/C22H29N5O4/c1-31-18-8-5-4-7-17(18)23-21(29)16-10-13-25(14-11-16)20(28)15-27-22(30)26-12-6-2-3-9-19(26)24-27/h4-5,7-8,16H,2-3,6,9-15H2,1H3,(H,23,29)
InChIKeyQUOOXCSCWRUTJP-UHFFFAOYSA-N
XLogP1.66
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide with MolForge

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Related Compounds

2-methyl-N-[1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidin-4-yl]benzamide
CID 55688968
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
1-acetyl-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 6468496
1-N,1-N-diethyl-4-N-(2-methoxyphenyl)piperidine-1,4-dicarboxamide
CID 56922674
N-(2-methoxyphenyl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 38645839
N-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carboxamide
CID 33344202
1-(3,3-diphenylpropanoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 38646196
N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
CID 56510071
N-(2-methoxyphenyl)-1-octanoylpiperidine-4-carboxamide
CID 55653511
N-(2-methoxyphenyl)-1-[2-(trifluoromethylsulfanyl)acetyl]piperidine-4-carboxamide
CID 38644491
1-(2,2-dimethylpropanoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 17224335
2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 134028014

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide (CID 55653473) is N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide is COc1ccccc1NC(=O)C1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1.
What is the InChIKey of N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide?
The InChIKey is QUOOXCSCWRUTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-31-18-8-5-4-7-17(18)23-21(29)16-10-13-25(14-11-16)20(28)15-27-22(30)26-12-6-2-3-9-19(26)24-27/h4-5,7-8,16H,2-3,6,9-15H2,1H3,(H,23,29).
What are the key properties of N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide?
N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 55653473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).