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

C17H18N2O4S — CID 125144176

IUPAC[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cnc(C3OCCO3)s2)Cc2ccccc2O1
InChIInChI=1S/C17H18N2O4S/c1-11-9-19(10-12-4-2-3-5-13(12)23-11)16(20)14-8-18-15(24-14)17-21-6-7-22-17/h2-5,8,11,17H,6-7,9-10H2,1H3/t11-/m0/s1
InChIKeySJVOFFFVKUDFOH-NSHDSACASA-N
MW346.41 g/mol
LogP2.61
Rot. Bonds2

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

[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 125144176) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID125144176
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cnc(C3OCCO3)s2)Cc2ccccc2O1
InChIInChI=1S/C17H18N2O4S/c1-11-9-19(10-12-4-2-3-5-13(12)23-11)16(20)14-8-18-15(24-14)17-21-6-7-22-17/h2-5,8,11,17H,6-7,9-10H2,1H3/t11-/m0/s1
InChIKeySJVOFFFVKUDFOH-NSHDSACASA-N
XLogP2.61
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 125144176) is [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C[C@H]1CN(C(=O)c2cnc(C3OCCO3)s2)Cc2ccccc2O1.
What is the InChIKey of [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is SJVOFFFVKUDFOH-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-11-9-19(10-12-4-2-3-5-13(12)23-11)16(20)14-8-18-15(24-14)17-21-6-7-22-17/h2-5,8,11,17H,6-7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 346.41 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxolan-2-yl)-1,3-thiazol-5-yl]-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 125144176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).