(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride

C19H28Cl3N5O — CID 119842860

IUPAC(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.Cl.Cl
InChIInChI=1S/C19H26ClN5O.2ClH/c1-12(2)10-16(21)19(26)22-13-7-8-15(20)14(11-13)18-24-23-17-6-4-3-5-9-25(17)18;;/h7-8,11-12,16H,3-6,9-10,21H2,1-2H3,(H,22,26);2*1H/t16-;;/m0../s1
InChIKeyWPEODYAJRJCOSL-SQKCAUCHSA-N
MW448.83 g/mol
LogP4.48
Rot. Bonds5

About (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride

(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride (PubChem CID 119842860) has the molecular formula C19H28Cl3N5O and a molecular weight of 448.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
PubChem CID119842860
Molecular FormulaC19H28Cl3N5O
Molecular Weight448.83 g/mol
Exact Mass447.14
IUPAC Name(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.Cl.Cl
InChIInChI=1S/C19H26ClN5O.2ClH/c1-12(2)10-16(21)19(26)22-13-7-8-15(20)14(11-13)18-24-23-17-6-4-3-5-9-25(17)18;;/h7-8,11-12,16H,3-6,9-10,21H2,1-2H3,(H,22,26);2*1H/t16-;;/m0../s1
InChIKeyWPEODYAJRJCOSL-SQKCAUCHSA-N
XLogP4.48
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride with MolForge

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Related Compounds

2-(4-bromophenoxy)-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46550115
N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 36939455
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097
(2S)-2-amino-4-methyl-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)pentanamide;dihydrochloride
CID 119829323
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119842812
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methoxybutanamide
CID 55762206
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide
CID 112813271
2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
CID 46550109
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-cyclopentylsulfonylacetamide
CID 78884233
N-[1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 42945124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride (CID 119842860) is (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride?
The InChIKey is WPEODYAJRJCOSL-SQKCAUCHSA-N. The full InChI is InChI=1S/C19H26ClN5O.2ClH/c1-12(2)10-16(21)19(26)22-13-7-8-15(20)14(11-13)18-24-23-17-6-4-3-5-9-25(17)18;;/h7-8,11-12,16H,3-6,9-10,21H2,1-2H3,(H,22,26);2*1H/t16-;;/m0../s1.
What are the key properties of (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride?
(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride has a molecular weight of 448.83 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride is sourced from PubChem (CID 119842860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).