2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide

C22H29Cl2N5O2 — CID 55535870

IUPAC2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C22H29Cl2N5O2/c1-14(2)12-18(26-21(30)16-8-7-15(23)13-17(16)24)22(31)25-10-9-20-28-27-19-6-4-3-5-11-29(19)20/h7-8,13-14,18H,3-6,9-12H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyBHJNMBURGAGFAH-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.81
Rot. Bonds8

About 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide

2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide (PubChem CID 55535870) has the molecular formula C22H29Cl2N5O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide
PubChem CID55535870
Molecular FormulaC22H29Cl2N5O2
Molecular Weight466.41 g/mol
Exact Mass465.17
IUPAC Name2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C22H29Cl2N5O2/c1-14(2)12-18(26-21(30)16-8-7-15(23)13-17(16)24)22(31)25-10-9-20-28-27-19-6-4-3-5-11-29(19)20/h7-8,13-14,18H,3-6,9-12H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyBHJNMBURGAGFAH-UHFFFAOYSA-N
XLogP3.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide with MolForge

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Related Compounds

2-(3-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 51304479
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
5-chloro-2-hydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 91641432
2,4-dichloro-N-[1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 78783255
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 55576052
2,4-dichloro-N-[4-methyl-1-oxo-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]pentan-2-yl]benzamide
CID 43043485
2,4-dichloro-N-[4-methyl-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]pentan-2-yl]benzamide
CID 43006168
2,4-dichloro-N-[(2S)-1-(3-hydroxypropylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 98001708
4-(4-chlorophenyl)-4-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55536096
2,4-dichloro-N-[1-[(2-chlorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 18270630
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 40804285
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111197575

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide (CID 55535870) is 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide?
The InChIKey is BHJNMBURGAGFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O2/c1-14(2)12-18(26-21(30)16-8-7-15(23)13-17(16)24)22(31)25-10-9-20-28-27-19-6-4-3-5-11-29(19)20/h7-8,13-14,18H,3-6,9-12H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide?
2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide has a molecular weight of 466.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide is sourced from PubChem (CID 55535870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).