4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one

C46H42Cl2N6O5 — CID 159114445

IUPAC4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2nc3cc(-c4nc5cc(Cl)ccc5o4)ccc3n2C2CCOCC2)c1.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NC1CCOCC1
InChIInChI=1S/C28H24ClN3O3.C18H18ClN3O2/c1-17(33)13-18-3-2-4-19(14-18)27-30-23-15-20(28-31-24-16-21(29)6-8-26(24)35-28)5-7-25(23)32(27)22-9-11-34-12-10-22;19-12-2-4-17-16(10-12)22-18(24-17)11-1-3-15(14(20)9-11)21-13-5-7-23-8-6-13/h2-8,14-16,22H,9-13H2,1H3;1-4,9-10,13,21H,5-8,20H2
InChIKeyKEXFAXQPBBKPSO-UHFFFAOYSA-N
MW829.79 g/mol
LogP10.97
Rot. Bonds8

About 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one

4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one (PubChem CID 159114445) has the molecular formula C46H42Cl2N6O5 and a molecular weight of 829.79 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one
PubChem CID159114445
Molecular FormulaC46H42Cl2N6O5
Molecular Weight829.79 g/mol
Exact Mass828.26
IUPAC Name4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2nc3cc(-c4nc5cc(Cl)ccc5o4)ccc3n2C2CCOCC2)c1.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NC1CCOCC1
InChIInChI=1S/C28H24ClN3O3.C18H18ClN3O2/c1-17(33)13-18-3-2-4-19(14-18)27-30-23-15-20(28-31-24-16-21(29)6-8-26(24)35-28)5-7-25(23)32(27)22-9-11-34-12-10-22;19-12-2-4-17-16(10-12)22-18(24-17)11-1-3-15(14(20)9-11)21-13-5-7-23-8-6-13/h2-8,14-16,22H,9-13H2,1H3;1-4,9-10,13,21H,5-8,20H2
InChIKeyKEXFAXQPBBKPSO-UHFFFAOYSA-N
XLogP10.97
TPSA143.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.79
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one 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
US10208019, Example 11A-55
CID 139208638
5-(Benzoxazol-2-yl)-2-methyl-1-(tetrahydropyran-4-yl)benzimidazole
CID 49821382
5-(5-Chlorobenzoxazol-2-yl)-2-methyl-1-(3,3,3-trifluoropropyl)benzimidazole
CID 49821535
2-[2-Methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 68068775
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
CID 155455933
4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole
CID 157212120
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 157262573
2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]ethanamine;N-[2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]ethyl]-2,2,2-trifluoroacetamide
CID 157858310
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 158191840
5-(1,3-Benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 158216841
5-(1,3-Benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 158223670

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one?
The IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one (CID 159114445) is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one.
What is the SMILES notation for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one?
The canonical SMILES for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one is CC(=O)Cc1cccc(-c2nc3cc(-c4nc5cc(Cl)ccc5o4)ccc3n2C2CCOCC2)c1.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NC1CCOCC1.
What is the InChIKey of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one?
The InChIKey is KEXFAXQPBBKPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3.C18H18ClN3O2/c1-17(33)13-18-3-2-4-19(14-18)27-30-23-15-20(28-31-24-16-21(29)6-8-26(24)35-28)5-7-25(23)32(27)22-9-11-34-12-10-22;19-12-2-4-17-16(10-12)22-18(24-17)11-1-3-15(14(20)9-11)21-13-5-7-23-8-6-13/h2-8,14-16,22H,9-13H2,1H3;1-4,9-10,13,21H,5-8,20H2.
What are the key properties of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one?
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one has a molecular weight of 829.79 g/mol, XLogP of 10.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;1-[3-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 159114445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).