3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride

C23H25ClN2O2S — CID 67762406

IUPAC3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride
SMILESCN1CCc2ccc(-c3csc(-c4ccc(CCC(=O)O)cc4)n3)cc2CC1.Cl
InChIInChI=1S/C23H24N2O2S.ClH/c1-25-12-10-17-7-8-20(14-19(17)11-13-25)21-15-28-23(24-21)18-5-2-16(3-6-18)4-9-22(26)27;/h2-3,5-8,14-15H,4,9-13H2,1H3,(H,26,27);1H
InChIKeyIIFFWYZKKRNPIO-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.95
Rot. Bonds5

About 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride

3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 67762406) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride
PubChem CID67762406
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC Name3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride
SMILESCN1CCc2ccc(-c3csc(-c4ccc(CCC(=O)O)cc4)n3)cc2CC1.Cl
InChIInChI=1S/C23H24N2O2S.ClH/c1-25-12-10-17-7-8-20(14-19(17)11-13-25)21-15-28-23(24-21)18-5-2-16(3-6-18)4-9-22(26)27;/h2-3,5-8,14-15H,4,9-13H2,1H3,(H,26,27);1H
InChIKeyIIFFWYZKKRNPIO-UHFFFAOYSA-N
XLogP4.95
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride (CID 67762406) is 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride is CN1CCc2ccc(-c3csc(-c4ccc(CCC(=O)O)cc4)n3)cc2CC1.Cl.
What is the InChIKey of 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride?
The InChIKey is IIFFWYZKKRNPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S.ClH/c1-25-12-10-17-7-8-20(14-19(17)11-13-25)21-15-28-23(24-21)18-5-2-16(3-6-18)4-9-22(26)27;/h2-3,5-8,14-15H,4,9-13H2,1H3,(H,26,27);1H.
What are the key properties of 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride?
3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,3-thiazol-2-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 67762406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).