4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole

C43H39ClN6O4 — CID 159393054

IUPAC4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESClc1cccc(-c2nc3cc(-c4nc5ccccc5o4)ccc3n2C2CCOCC2)c1.Nc1cc(-c2nc3ccccc3o2)ccc1NC1CCOCC1
InChIInChI=1S/C25H20ClN3O2.C18H19N3O2/c26-18-5-3-4-16(14-18)24-27-21-15-17(25-28-20-6-1-2-7-23(20)31-25)8-9-22(21)29(24)19-10-12-30-13-11-19;19-14-11-12(18-21-16-3-1-2-4-17(16)23-18)5-6-15(14)20-13-7-9-22-10-8-13/h1-9,14-15,19H,10-13H2;1-6,11,13,20H,7-10,19H2
InChIKeyLMJDOBDHTFWFJD-UHFFFAOYSA-N
MW739.28 g/mol
LogP10.18
Rot. Bonds6

About 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole

4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 159393054) has the molecular formula C43H39ClN6O4 and a molecular weight of 739.28 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID159393054
Molecular FormulaC43H39ClN6O4
Molecular Weight739.28 g/mol
Exact Mass738.27
IUPAC Name4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESClc1cccc(-c2nc3cc(-c4nc5ccccc5o4)ccc3n2C2CCOCC2)c1.Nc1cc(-c2nc3ccccc3o2)ccc1NC1CCOCC1
InChIInChI=1S/C25H20ClN3O2.C18H19N3O2/c26-18-5-3-4-16(14-18)24-27-21-15-17(25-28-20-6-1-2-7-23(20)31-25)8-9-22(21)29(24)19-10-12-30-13-11-19;19-14-11-12(18-21-16-3-1-2-4-17(16)23-18)5-6-15(14)20-13-7-9-22-10-8-13/h1-9,14-15,19H,10-13H2;1-6,11,13,20H,7-10,19H2
InChIKeyLMJDOBDHTFWFJD-UHFFFAOYSA-N
XLogP10.18
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.28
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-[[5-(4-Chlorophenyl)-2-methyl-oxazol-4-yl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845261
US20230271949, Example 147
CID 168678500
US10208019, Example 11A-55
CID 139208638
US20230271949, Example 38
CID 168678391
US20230271949, Example 69
CID 168678422
US20230271949, Example 71
CID 168678424
US20230271949, Example 90
CID 168678443
US20230271949, Example 93
CID 168678446
US20230271949, Example 270
CID 168678621
US11833156, Example 13
CID 138502934
US20230271949, Example 74
CID 168678427
5-(Benzoxazol-2-yl)-2-methyl-1-(tetrahydropyran-4-yl)benzimidazole
CID 49821382

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole (CID 159393054) is 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole is Clc1cccc(-c2nc3cc(-c4nc5ccccc5o4)ccc3n2C2CCOCC2)c1.Nc1cc(-c2nc3ccccc3o2)ccc1NC1CCOCC1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is LMJDOBDHTFWFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2.C18H19N3O2/c26-18-5-3-4-16(14-18)24-27-21-15-17(25-28-20-6-1-2-7-23(20)31-25)8-9-22(21)29(24)19-10-12-30-13-11-19;19-14-11-12(18-21-16-3-1-2-4-17(16)23-18)5-6-15(14)20-13-7-9-22-10-8-13/h1-9,14-15,19H,10-13H2;1-6,11,13,20H,7-10,19H2.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole?
4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 739.28 g/mol, XLogP of 10.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;2-[2-(3-chlorophenyl)-1-(oxan-4-yl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 159393054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).