[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate

C19H15N3O4S2 — CID 23744947

IUPAC[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C19H15N3O4S2/c1-2-14(26-18(24)11-5-6-15-12(8-11)20-10-25-15)17(23)22-19-21-13(9-28-19)16-4-3-7-27-16/h3-10,14H,2H2,1H3,(H,21,22,23)
InChIKeyXNQFXOQVUOWBCL-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.59
Rot. Bonds6

About [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate

[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate (PubChem CID 23744947) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate
PubChem CID23744947
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C19H15N3O4S2/c1-2-14(26-18(24)11-5-6-15-12(8-11)20-10-25-15)17(23)22-19-21-13(9-28-19)16-4-3-7-27-16/h3-10,14H,2H2,1H3,(H,21,22,23)
InChIKeyXNQFXOQVUOWBCL-UHFFFAOYSA-N
XLogP4.59
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 23972149
[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23803071
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] pyridine-4-carboxylate
CID 23999963
[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23774273
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916326
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23774317
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23972068
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
4-(2-methylpropoxy)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 108742096

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate?
The IUPAC name of [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate (CID 23744947) is [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate is CCC(OC(=O)c1ccc2ocnc2c1)C(=O)Nc1nc(-c2cccs2)cs1.
What is the InChIKey of [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate?
The InChIKey is XNQFXOQVUOWBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-2-14(26-18(24)11-5-6-15-12(8-11)20-10-25-15)17(23)22-19-21-13(9-28-19)16-4-3-7-27-16/h3-10,14H,2H2,1H3,(H,21,22,23).
What are the key properties of [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate?
[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 23744947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).