1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one

C16H19N3OS — CID 79761288

IUPAC1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCNc1ncc(CN2C(=O)CCCc3ccccc32)s1
InChIInChI=1S/C16H19N3OS/c1-2-17-16-18-10-13(21-16)11-19-14-8-4-3-6-12(14)7-5-9-15(19)20/h3-4,6,8,10H,2,5,7,9,11H2,1H3,(H,17,18)
InChIKeyDJFVWMSYGIZUHZ-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.44
Rot. Bonds4

About 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one

1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 79761288) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID79761288
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCCNc1ncc(CN2C(=O)CCCc3ccccc32)s1
InChIInChI=1S/C16H19N3OS/c1-2-17-16-18-10-13(21-16)11-19-14-8-4-3-6-12(14)7-5-9-15(19)20/h3-4,6,8,10H,2,5,7,9,11H2,1H3,(H,17,18)
InChIKeyDJFVWMSYGIZUHZ-UHFFFAOYSA-N
XLogP3.44
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one (CID 79761288) is 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one is CCNc1ncc(CN2C(=O)CCCc3ccccc32)s1.
What is the InChIKey of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is DJFVWMSYGIZUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-17-16-18-10-13(21-16)11-19-14-8-4-3-6-12(14)7-5-9-15(19)20/h3-4,6,8,10H,2,5,7,9,11H2,1H3,(H,17,18).
What are the key properties of 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one?
1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 301.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 79761288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).