[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone

C16H19N3O2S — CID 110234913

IUPAC[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(C)CC1COc2ccccc2CN1C(=O)c1cscn1
InChIInChI=1S/C16H19N3O2S/c1-18(2)8-13-9-21-15-6-4-3-5-12(15)7-19(13)16(20)14-10-22-11-17-14/h3-6,10-11,13H,7-9H2,1-2H3
InChIKeyAITQAUQGWDTSHZ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.11
Rot. Bonds3

About [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone

[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 110234913) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID110234913
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(C)CC1COc2ccccc2CN1C(=O)c1cscn1
InChIInChI=1S/C16H19N3O2S/c1-18(2)8-13-9-21-15-6-4-3-5-12(15)7-19(13)16(20)14-10-22-11-17-14/h3-6,10-11,13H,7-9H2,1-2H3
InChIKeyAITQAUQGWDTSHZ-UHFFFAOYSA-N
XLogP2.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone (CID 110234913) is [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone is CN(C)CC1COc2ccccc2CN1C(=O)c1cscn1.
What is the InChIKey of [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is AITQAUQGWDTSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-18(2)8-13-9-21-15-6-4-3-5-12(15)7-19(13)16(20)14-10-22-11-17-14/h3-6,10-11,13H,7-9H2,1-2H3.
What are the key properties of [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone?
[3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 317.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 110234913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).