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

C41H40Cl2N6O5 — CID 157265660

IUPAC4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one
SMILESCC(=O)CCc1nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2n1C1CCOCC1.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NC1CCOCC1
InChIInChI=1S/C23H22ClN3O3.C18H18ClN3O2/c1-14(28)2-7-22-25-18-12-15(23-26-19-13-16(24)4-6-21(19)30-23)3-5-20(18)27(22)17-8-10-29-11-9-17;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/h3-6,12-13,17H,2,7-11H2,1H3;1-4,9-10,13,21H,5-8,20H2
InChIKeyAXYSONVCEQQWHZ-UHFFFAOYSA-N
MW767.71 g/mol
LogP9.69
Rot. Bonds8

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

4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one (PubChem CID 157265660) has the molecular formula C41H40Cl2N6O5 and a molecular weight of 767.71 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one.

Molecular Properties

Compound Name4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one
PubChem CID157265660
Molecular FormulaC41H40Cl2N6O5
Molecular Weight767.71 g/mol
Exact Mass766.24
IUPAC Name4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one
SMILESCC(=O)CCc1nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2n1C1CCOCC1.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NC1CCOCC1
InChIInChI=1S/C23H22ClN3O3.C18H18ClN3O2/c1-14(28)2-7-22-25-18-12-15(23-26-19-13-16(24)4-6-21(19)30-23)3-5-20(18)27(22)17-8-10-29-11-9-17;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/h3-6,12-13,17H,2,7-11H2,1H3;1-4,9-10,13,21H,5-8,20H2
InChIKeyAXYSONVCEQQWHZ-UHFFFAOYSA-N
XLogP9.69
TPSA143.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.71
LogP ≤ 59.69
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;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one with MolForge

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Related Compounds

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US20230271949, Example 147
CID 168678500
US10208019, Example 11A-55
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US20230271949, Example 71
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US20230271949, Example 90
CID 168678443
US20230271949, Example 270
CID 168678621
US11833156, Example 13
CID 138502934
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5-(Benzoxazol-2-yl)-2-methyl-1-(tetrahydropyran-4-yl)benzimidazole
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5-(Benzoxazol-2-yl)-1-(tetrahydropyran-4-yl)-2-trifluoromethylbenzimidazole
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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;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one?
The IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one (CID 157265660) is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-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;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one?
The canonical SMILES for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one is CC(=O)CCc1nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2n1C1CCOCC1.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;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one?
The InChIKey is AXYSONVCEQQWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3.C18H18ClN3O2/c1-14(28)2-7-22-25-18-12-15(23-26-19-13-16(24)4-6-21(19)30-23)3-5-20(18)27(22)17-8-10-29-11-9-17;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/h3-6,12-13,17H,2,7-11H2,1H3;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;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one?
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one has a molecular weight of 767.71 g/mol, XLogP of 9.69, 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;4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]butan-2-one is sourced from PubChem (CID 157265660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).