2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone

C23H21ClN4O3S — CID 118453011

IUPAC2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CCS(=O)(=O)C1
InChIInChI=1S/C23H21ClN4O3S/c1-15-25-26-23-17(13-22(29)27-10-11-32(30,31)14-27)12-20(16-6-8-18(24)9-7-16)19-4-2-3-5-21(19)28(15)23/h2-9,12,17H,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyGTAIKSPNNVJEHK-KRWDZBQOSA-N
MW468.97 g/mol
LogP3.36
Rot. Bonds3

About 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone

2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone (PubChem CID 118453011) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone
PubChem CID118453011
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CCS(=O)(=O)C1
InChIInChI=1S/C23H21ClN4O3S/c1-15-25-26-23-17(13-22(29)27-10-11-32(30,31)14-27)12-20(16-6-8-18(24)9-7-16)19-4-2-3-5-21(19)28(15)23/h2-9,12,17H,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyGTAIKSPNNVJEHK-KRWDZBQOSA-N
XLogP3.36
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone?
The IUPAC name of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone (CID 118453011) is 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone.
What is the SMILES notation for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone?
The canonical SMILES for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=C[C@H]2CC(=O)N1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone?
The InChIKey is GTAIKSPNNVJEHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-15-25-26-23-17(13-22(29)27-10-11-32(30,31)14-27)12-20(16-6-8-18(24)9-7-16)19-4-2-3-5-21(19)28(15)23/h2-9,12,17H,10-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone?
2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone has a molecular weight of 468.97 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1-(1,1-dioxo-1,3-thiazolidin-3-yl)ethanone is sourced from PubChem (CID 118453011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).