6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine

C19H12Cl3N3O — CID 130289315

IUPAC6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine
SMILESClc1ccc(C(Nc2nc3ccc(Cl)cc3o2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C19H12Cl3N3O/c20-12-3-1-11(2-4-12)18(16-8-6-14(22)10-23-16)25-19-24-15-7-5-13(21)9-17(15)26-19/h1-10,18H,(H,24,25)
InChIKeyZHNOIQROZJXUCQ-UHFFFAOYSA-N
MW404.68 g/mol
LogP6.38
Rot. Bonds4

About 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine

6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 130289315) has the molecular formula C19H12Cl3N3O and a molecular weight of 404.68 g/mol. Its IUPAC name is 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine
PubChem CID130289315
Molecular FormulaC19H12Cl3N3O
Molecular Weight404.68 g/mol
Exact Mass403.00
IUPAC Name6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine
SMILESClc1ccc(C(Nc2nc3ccc(Cl)cc3o2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C19H12Cl3N3O/c20-12-3-1-11(2-4-12)18(16-8-6-14(22)10-23-16)25-19-24-15-7-5-13(21)9-17(15)26-19/h1-10,18H,(H,24,25)
InChIKeyZHNOIQROZJXUCQ-UHFFFAOYSA-N
XLogP6.38
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine (CID 130289315) is 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine is Clc1ccc(C(Nc2nc3ccc(Cl)cc3o2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is ZHNOIQROZJXUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3O/c20-12-3-1-11(2-4-12)18(16-8-6-14(22)10-23-16)25-19-24-15-7-5-13(21)9-17(15)26-19/h1-10,18H,(H,24,25).
What are the key properties of 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 404.68 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 130289315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).