methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

C19H22N2O5S — CID 71705789

IUPACmethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccc3c(c2)OCCCO3)sc1CC(C)C
InChIInChI=1S/C19H22N2O5S/c1-11(2)9-15-16(18(23)24-3)20-19(27-15)21-17(22)12-5-6-13-14(10-12)26-8-4-7-25-13/h5-6,10-11H,4,7-9H2,1-3H3,(H,20,21,22)
InChIKeyFOBSLSSORXLNOO-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 71705789) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID71705789
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2ccc3c(c2)OCCCO3)sc1CC(C)C
InChIInChI=1S/C19H22N2O5S/c1-11(2)9-15-16(18(23)24-3)20-19(27-15)21-17(22)12-5-6-13-14(10-12)26-8-4-7-25-13/h5-6,10-11H,4,7-9H2,1-3H3,(H,20,21,22)
InChIKeyFOBSLSSORXLNOO-UHFFFAOYSA-N
XLogP3.54
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 71706844
N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4913591
N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 45493372
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2971151
methyl 2-[[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 90489464
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836881
methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 71708825
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836880
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3161344
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 71705789) is methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)c2ccc3c(c2)OCCCO3)sc1CC(C)C.
What is the InChIKey of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FOBSLSSORXLNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-11(2)9-15-16(18(23)24-3)20-19(27-15)21-17(22)12-5-6-13-14(10-12)26-8-4-7-25-13/h5-6,10-11H,4,7-9H2,1-3H3,(H,20,21,22).
What are the key properties of methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71705789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).