[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate

C20H19N3O7S — CID 2479547

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc(NC(=O)c2cccs2)c1OC
InChIInChI=1S/C20H19N3O7S/c1-11-7-16(23-30-11)22-17(24)10-29-20(26)12-8-13(18(28-3)14(9-12)27-2)21-19(25)15-5-4-6-31-15/h4-9H,10H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyAPDPWMDBXZOLLO-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.11
Rot. Bonds8

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate (PubChem CID 2479547) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
PubChem CID2479547
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc(NC(=O)c2cccs2)c1OC
InChIInChI=1S/C20H19N3O7S/c1-11-7-16(23-30-11)22-17(24)10-29-20(26)12-8-13(18(28-3)14(9-12)27-2)21-19(25)15-5-4-6-31-15/h4-9H,10H2,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyAPDPWMDBXZOLLO-UHFFFAOYSA-N
XLogP3.11
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681045
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
CID 4676305
N-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]thiophene-2-carboxamide
CID 110866692
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23849455
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 18157227
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561076
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5149355
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2537436
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697615
[2-(2,4-dibromoanilino)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 23878484

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate (CID 2479547) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate is COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc(NC(=O)c2cccs2)c1OC.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
The InChIKey is APDPWMDBXZOLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-11-7-16(23-30-11)22-17(24)10-29-20(26)12-8-13(18(28-3)14(9-12)27-2)21-19(25)15-5-4-6-31-15/h4-9H,10H2,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate has a molecular weight of 445.45 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 2479547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).