ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate

C32H35N5O8S — CID 88592718

IUPACethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(Oc3ccc(-c4nnc(C)o4)cc3)cc(OC3CCN(C)C3=O)c2)nc1COC(C)(C)C
InChIInChI=1S/C32H35N5O8S/c1-7-41-30(40)26-24(17-42-32(3,4)5)33-31(46-26)34-27(38)20-14-22(16-23(15-20)45-25-12-13-37(6)29(25)39)44-21-10-8-19(9-11-21)28-36-35-18(2)43-28/h8-11,14-16,25H,7,12-13,17H2,1-6H3,(H,33,34,38)
InChIKeyBCERUUXEMCQMEP-UHFFFAOYSA-N
MW649.73 g/mol
LogP5.65
Rot. Bonds11

About ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate

ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate (PubChem CID 88592718) has the molecular formula C32H35N5O8S and a molecular weight of 649.73 g/mol. Its IUPAC name is ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate
PubChem CID88592718
Molecular FormulaC32H35N5O8S
Molecular Weight649.73 g/mol
Exact Mass649.22
IUPAC Nameethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(Oc3ccc(-c4nnc(C)o4)cc3)cc(OC3CCN(C)C3=O)c2)nc1COC(C)(C)C
InChIInChI=1S/C32H35N5O8S/c1-7-41-30(40)26-24(17-42-32(3,4)5)33-31(46-26)34-27(38)20-14-22(16-23(15-20)45-25-12-13-37(6)29(25)39)44-21-10-8-19(9-11-21)28-36-35-18(2)43-28/h8-11,14-16,25H,7,12-13,17H2,1-6H3,(H,33,34,38)
InChIKeyBCERUUXEMCQMEP-UHFFFAOYSA-N
XLogP5.65
TPSA155.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate (CID 88592718) is ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(Oc3ccc(-c4nnc(C)o4)cc3)cc(OC3CCN(C)C3=O)c2)nc1COC(C)(C)C.
What is the InChIKey of ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate?
The InChIKey is BCERUUXEMCQMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O8S/c1-7-41-30(40)26-24(17-42-32(3,4)5)33-31(46-26)34-27(38)20-14-22(16-23(15-20)45-25-12-13-37(6)29(25)39)44-21-10-8-19(9-11-21)28-36-35-18(2)43-28/h8-11,14-16,25H,7,12-13,17H2,1-6H3,(H,33,34,38).
What are the key properties of ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate?
ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate has a molecular weight of 649.73 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]-5-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzoyl]amino]-4-[(2-methylpropan-2-yl)oxymethyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 88592718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).