N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide

C16H17ClN4O3 — CID 167985399

IUPACN-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide
SMILESCc1nc(C)n(O)c1C(=O)NC(C)(C)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H17ClN4O3/c1-8-13(21(23)9(2)18-8)14(22)20-16(3,4)15-19-11-7-10(17)5-6-12(11)24-15/h5-7,23H,1-4H3,(H,20,22)
InChIKeyRSNDFVPROJDWGQ-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.20
Rot. Bonds3

About N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide

N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide (PubChem CID 167985399) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide
PubChem CID167985399
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC NameN-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide
SMILESCc1nc(C)n(O)c1C(=O)NC(C)(C)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H17ClN4O3/c1-8-13(21(23)9(2)18-8)14(22)20-16(3,4)15-19-11-7-10(17)5-6-12(11)24-15/h5-7,23H,1-4H3,(H,20,22)
InChIKeyRSNDFVPROJDWGQ-UHFFFAOYSA-N
XLogP3.20
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide?
The IUPAC name of N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide (CID 167985399) is N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide?
The canonical SMILES for N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide is Cc1nc(C)n(O)c1C(=O)NC(C)(C)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide?
The InChIKey is RSNDFVPROJDWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-8-13(21(23)9(2)18-8)14(22)20-16(3,4)15-19-11-7-10(17)5-6-12(11)24-15/h5-7,23H,1-4H3,(H,20,22).
What are the key properties of N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide?
N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide has a molecular weight of 348.79 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-1,3-benzoxazol-2-yl)propan-2-yl]-3-hydroxy-2,5-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 167985399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).