2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide

C22H27ClN4O4 — CID 156745644

IUPAC2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide
SMILESC=CC(=O)N1CC(N(C)C(=O)c2cnc(CNc3cc(C(C)(C)C)c(Cl)cc3O)o2)C1
InChIInChI=1S/C22H27ClN4O4/c1-6-20(29)27-11-13(12-27)26(5)21(30)18-9-25-19(31-18)10-24-16-7-14(22(2,3)4)15(23)8-17(16)28/h6-9,13,24,28H,1,10-12H2,2-5H3
InChIKeyASCPEIGSWWSJDI-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.41
Rot. Bonds6

About 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide

2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide (PubChem CID 156745644) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide
PubChem CID156745644
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide
SMILESC=CC(=O)N1CC(N(C)C(=O)c2cnc(CNc3cc(C(C)(C)C)c(Cl)cc3O)o2)C1
InChIInChI=1S/C22H27ClN4O4/c1-6-20(29)27-11-13(12-27)26(5)21(30)18-9-25-19(31-18)10-24-16-7-14(22(2,3)4)15(23)8-17(16)28/h6-9,13,24,28H,1,10-12H2,2-5H3
InChIKeyASCPEIGSWWSJDI-UHFFFAOYSA-N
XLogP3.41
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide (CID 156745644) is 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide is C=CC(=O)N1CC(N(C)C(=O)c2cnc(CNc3cc(C(C)(C)C)c(Cl)cc3O)o2)C1.
What is the InChIKey of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide?
The InChIKey is ASCPEIGSWWSJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-6-20(29)27-11-13(12-27)26(5)21(30)18-9-25-19(31-18)10-24-16-7-14(22(2,3)4)15(23)8-17(16)28/h6-9,13,24,28H,1,10-12H2,2-5H3.
What are the key properties of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide?
2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide has a molecular weight of 446.94 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 156745644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).