4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C20H20N2OS — CID 55847157

IUPAC4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc(-c2nc(CN3CCOc4ccccc4C3)cs2)cc1
InChIInChI=1S/C20H20N2OS/c1-15-6-8-16(9-7-15)20-21-18(14-24-20)13-22-10-11-23-19-5-3-2-4-17(19)12-22/h2-9,14H,10-13H2,1H3
InChIKeyNFKOAXZXAUOCEB-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.51
Rot. Bonds3

About 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 55847157) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID55847157
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc(-c2nc(CN3CCOc4ccccc4C3)cs2)cc1
InChIInChI=1S/C20H20N2OS/c1-15-6-8-16(9-7-15)20-21-18(14-24-20)13-22-10-11-23-19-5-3-2-4-17(19)12-22/h2-9,14H,10-13H2,1H3
InChIKeyNFKOAXZXAUOCEB-UHFFFAOYSA-N
XLogP4.51
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 55847157) is 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccc(-c2nc(CN3CCOc4ccccc4C3)cs2)cc1.
What is the InChIKey of 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is NFKOAXZXAUOCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-15-6-8-16(9-7-15)20-21-18(14-24-20)13-22-10-11-23-19-5-3-2-4-17(19)12-22/h2-9,14H,10-13H2,1H3.
What are the key properties of 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 336.46 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 55847157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).