2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate

C18H20N2O5S — CID 108797623

IUPAC2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)C2COc3ccccc3O2)sc1C(=O)OCC(C)C
InChIInChI=1S/C18H20N2O5S/c1-10(2)8-24-17(22)15-11(3)19-18(26-15)20-16(21)14-9-23-12-6-4-5-7-13(12)25-14/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyRINKDDWAEKDYNR-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.04
Rot. Bonds5

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

2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 108797623) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID108797623
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)C2COc3ccccc3O2)sc1C(=O)OCC(C)C
InChIInChI=1S/C18H20N2O5S/c1-10(2)8-24-17(22)15-11(3)19-18(26-15)20-16(21)14-9-23-12-6-4-5-7-13(12)25-14/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21)
InChIKeyRINKDDWAEKDYNR-UHFFFAOYSA-N
XLogP3.04
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 716830
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate
CID 4274214
N-[5-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43836859
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714
(3S)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7815342
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18164690
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
2-methylpropyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110444825
2-methylpropyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 84571976
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731658
2-methylpropyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 110443163
2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4501714

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 108797623) is 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)C2COc3ccccc3O2)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is RINKDDWAEKDYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-10(2)8-24-17(22)15-11(3)19-18(26-15)20-16(21)14-9-23-12-6-4-5-7-13(12)25-14/h4-7,10,14H,8-9H2,1-3H3,(H,19,20,21).
What are the key properties of 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate?
2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 108797623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).