7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride

C15H18ClN3OS — CID 42960457

IUPAC7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride
SMILESC/N=c1\scc(-c2ccc3c(c2)CCCC(=O)N3)n1C.Cl
InChIInChI=1S/C15H17N3OS.ClH/c1-16-15-18(2)13(9-20-15)11-6-7-12-10(8-11)4-3-5-14(19)17-12;/h6-9H,3-5H2,1-2H3,(H,17,19);1H/b16-15-;
InChIKeyYQAOMFCJOBATLO-YFKNTREVSA-N
MW323.85 g/mol
LogP2.98
Rot. Bonds1

About 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride

7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride (PubChem CID 42960457) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride.

Molecular Properties

Compound Name7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride
PubChem CID42960457
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride
SMILESC/N=c1\scc(-c2ccc3c(c2)CCCC(=O)N3)n1C.Cl
InChIInChI=1S/C15H17N3OS.ClH/c1-16-15-18(2)13(9-20-15)11-6-7-12-10(8-11)4-3-5-14(19)17-12;/h6-9H,3-5H2,1-2H3,(H,17,19);1H/b16-15-;
InChIKeyYQAOMFCJOBATLO-YFKNTREVSA-N
XLogP2.98
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride?
The IUPAC name of 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride (CID 42960457) is 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride.
What is the SMILES notation for 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride?
The canonical SMILES for 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride is C/N=c1\scc(-c2ccc3c(c2)CCCC(=O)N3)n1C.Cl.
What is the InChIKey of 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride?
The InChIKey is YQAOMFCJOBATLO-YFKNTREVSA-N. The full InChI is InChI=1S/C15H17N3OS.ClH/c1-16-15-18(2)13(9-20-15)11-6-7-12-10(8-11)4-3-5-14(19)17-12;/h6-9H,3-5H2,1-2H3,(H,17,19);1H/b16-15-;.
What are the key properties of 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride?
7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride has a molecular weight of 323.85 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyl-2-methylimino-1,3-thiazol-4-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one;hydrochloride is sourced from PubChem (CID 42960457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).