3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid

C23H30N2O2S — CID 67760456

IUPAC3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid
SMILESCC1CNCCc2cc(-c3csc(C4CCC(CCC(=O)O)CC4)n3)ccc21
InChIInChI=1S/C23H30N2O2S/c1-15-13-24-11-10-18-12-19(7-8-20(15)18)21-14-28-23(25-21)17-5-2-16(3-6-17)4-9-22(26)27/h7-8,12,14-17,24H,2-6,9-11,13H2,1H3,(H,26,27)
InChIKeyGCKJUVIQYILRCQ-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.20
Rot. Bonds5

About 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid

3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid (PubChem CID 67760456) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid
PubChem CID67760456
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid
SMILESCC1CNCCc2cc(-c3csc(C4CCC(CCC(=O)O)CC4)n3)ccc21
InChIInChI=1S/C23H30N2O2S/c1-15-13-24-11-10-18-12-19(7-8-20(15)18)21-14-28-23(25-21)17-5-2-16(3-6-17)4-9-22(26)27/h7-8,12,14-17,24H,2-6,9-11,13H2,1H3,(H,26,27)
InChIKeyGCKJUVIQYILRCQ-UHFFFAOYSA-N
XLogP5.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid (CID 67760456) is 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid is CC1CNCCc2cc(-c3csc(C4CCC(CCC(=O)O)CC4)n3)ccc21.
What is the InChIKey of 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid?
The InChIKey is GCKJUVIQYILRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-15-13-24-11-10-18-12-19(7-8-20(15)18)21-14-28-23(25-21)17-5-2-16(3-6-17)4-9-22(26)27/h7-8,12,14-17,24H,2-6,9-11,13H2,1H3,(H,26,27).
What are the key properties of 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid?
3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid has a molecular weight of 398.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-1,3-thiazol-2-yl]cyclohexyl]propanoic acid is sourced from PubChem (CID 67760456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).