4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole

C15H18N2OS — CID 72918536

IUPAC4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole
SMILESCOc1ccc2c(c1)CCN(Cc1cscn1)CC2
InChIInChI=1S/C15H18N2OS/c1-18-15-3-2-12-4-6-17(7-5-13(12)8-15)9-14-10-19-11-16-14/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyHOJDCCSMYAHQHA-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.75
Rot. Bonds3

About 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole

4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole (PubChem CID 72918536) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole
PubChem CID72918536
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole
SMILESCOc1ccc2c(c1)CCN(Cc1cscn1)CC2
InChIInChI=1S/C15H18N2OS/c1-18-15-3-2-12-4-6-17(7-5-13(12)8-15)9-14-10-19-11-16-14/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyHOJDCCSMYAHQHA-UHFFFAOYSA-N
XLogP2.75
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole (CID 72918536) is 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole is COc1ccc2c(c1)CCN(Cc1cscn1)CC2.
What is the InChIKey of 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole?
The InChIKey is HOJDCCSMYAHQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-18-15-3-2-12-4-6-17(7-5-13(12)8-15)9-14-10-19-11-16-14/h2-3,8,10-11H,4-7,9H2,1H3.
What are the key properties of 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole?
4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole has a molecular weight of 274.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 72918536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).