methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

C22H28N2O5S — CID 71708825

IUPACmethyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)sc1CC(C)C
InChIInChI=1S/C22H28N2O5S/c1-14(2)13-17-18(19(25)28-4)23-21(30-17)24-20(26)22(9-11-29-12-10-22)15-5-7-16(27-3)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,23,24,26)
InChIKeyDOYBUPKWWJRJTO-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.82
Rot. Bonds7

About methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate

methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (PubChem CID 71708825) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
PubChem CID71708825
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namemethyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)sc1CC(C)C
InChIInChI=1S/C22H28N2O5S/c1-14(2)13-17-18(19(25)28-4)23-21(30-17)24-20(26)22(9-11-29-12-10-22)15-5-7-16(27-3)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,23,24,26)
InChIKeyDOYBUPKWWJRJTO-UHFFFAOYSA-N
XLogP3.82
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 11604668
methyl 2-[[3-(4-methoxyphenyl)-1-methylpyrazole-5-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 90489464
methyl 2-[(2R)-butan-2-yl]oxy-5-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]benzoate
CID 100750107
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
4-(4-methoxyphenyl)-N-(4-propoxyphenyl)oxane-4-carboxamide
CID 100686962
4-(4-methoxyphenyl)-N-[5-[2-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 71700922
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 71705789
N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100773165
4-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide
CID 4250680
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-phenyloxane-4-carboxamide
CID 100723506
4-(4-methoxyphenyl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]oxane-4-carboxamide
CID 92613867
4-(4-methoxyphenyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]oxane-4-carboxamide
CID 46977486

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate (CID 71708825) is methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)sc1CC(C)C.
What is the InChIKey of methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DOYBUPKWWJRJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-14(2)13-17-18(19(25)28-4)23-21(30-17)24-20(26)22(9-11-29-12-10-22)15-5-7-16(27-3)8-6-15/h5-8,14H,9-13H2,1-4H3,(H,23,24,26).
What are the key properties of methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate?
methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-methoxyphenyl)oxane-4-carbonyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71708825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).