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

C22H29N5O3 — CID 55688968

IUPAC2-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
SMILESCc1ccccc1C(=O)NC1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1
InChIInChI=1S/C22H29N5O3/c1-16-7-4-5-8-18(16)21(29)23-17-10-13-25(14-11-17)20(28)15-27-22(30)26-12-6-2-3-9-19(26)24-27/h4-5,7-8,17H,2-3,6,9-15H2,1H3,(H,23,29)
InChIKeyYFXINMXOVVHOQI-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.50
Rot. Bonds4

About 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

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 (PubChem CID 55688968) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID55688968
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-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
SMILESCc1ccccc1C(=O)NC1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1
InChIInChI=1S/C22H29N5O3/c1-16-7-4-5-8-18(16)21(29)23-17-10-13-25(14-11-17)20(28)15-27-22(30)26-12-6-2-3-9-19(26)24-27/h4-5,7-8,17H,2-3,6,9-15H2,1H3,(H,23,29)
InChIKeyYFXINMXOVVHOQI-UHFFFAOYSA-N
XLogP1.50
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-methyl-N-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]pyrrolidin-3-yl]benzamide
CID 134803087
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
2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55752160
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-[1-[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]piperidin-4-yl]-2-methylbenzamide
CID 86873844
2-methyl-N-[1-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)piperidin-4-yl]benzamide
CID 39510846
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
1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909657
N-[1-(furan-3-carbonyl)piperidin-4-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 31840193
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
N-cyclopentyl-4-[(2-methylbenzoyl)amino]piperidine-1-carboxamide
CID 110822504
2-methyl-N-[1-[2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]benzamide
CID 46038031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C(=O)NC1CCN(C(=O)Cn2nc3n(c2=O)CCCCC3)CC1.
What is the InChIKey of 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?
The InChIKey is YFXINMXOVVHOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-16-7-4-5-8-18(16)21(29)23-17-10-13-25(14-11-17)20(28)15-27-22(30)26-12-6-2-3-9-19(26)24-27/h4-5,7-8,17H,2-3,6,9-15H2,1H3,(H,23,29).
What are the key properties of 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?
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 has a molecular weight of 411.51 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55688968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).