ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate

C20H25N3O6S — CID 87419506

IUPACethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)c2cc(OC(C)C)cc(OC(C)(C)C(N)=O)c2)s1
InChIInChI=1S/C20H25N3O6S/c1-6-27-17(25)15-10-22-19(30-15)23-16(24)12-7-13(28-11(2)3)9-14(8-12)29-20(4,5)18(21)26/h7-11H,6H2,1-5H3,(H2,21,26)(H,22,23,24)
InChIKeyUICUSNLWYBHPCH-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.00
Rot. Bonds9

About ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate

ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 87419506) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID87419506
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Nameethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)c2cc(OC(C)C)cc(OC(C)(C)C(N)=O)c2)s1
InChIInChI=1S/C20H25N3O6S/c1-6-27-17(25)15-10-22-19(30-15)23-16(24)12-7-13(28-11(2)3)9-14(8-12)29-20(4,5)18(21)26/h7-11H,6H2,1-5H3,(H2,21,26)(H,22,23,24)
InChIKeyUICUSNLWYBHPCH-UHFFFAOYSA-N
XLogP3.00
TPSA129.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate (CID 87419506) is ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(NC(=O)c2cc(OC(C)C)cc(OC(C)(C)C(N)=O)c2)s1.
What is the InChIKey of ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is UICUSNLWYBHPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-6-27-17(25)15-10-22-19(30-15)23-16(24)12-7-13(28-11(2)3)9-14(8-12)29-20(4,5)18(21)26/h7-11H,6H2,1-5H3,(H2,21,26)(H,22,23,24).
What are the key properties of ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate?
ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87419506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).