[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid

C47H54Cl2N12O5 — CID 159332922

IUPAC[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid
SMILESC.C.C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(Cl)ccc4o3)CC2)c1.Cc1ccc(-n2nccn2)c(C(=O)O)c1
InChIInChI=1S/C22H21ClN6O2.C13H16ClN3O.C10H9N3O2.2CH4/c1-15-3-5-19(29-24-7-8-25-29)17(13-15)21(30)27-9-2-10-28(12-11-27)22-26-18-14-16(23)4-6-20(18)31-22;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13;;/h3-8,13-14H,2,9-12H2,1H3;2-3,8-9,15H,4-7H2,1H3;2-6H,1H3,(H,14,15);2*1H4/t;9-;;;/m.1.../s1
InChIKeyLFEHGTTYMQITGD-UIDYZHEXSA-N
MW937.93 g/mol
LogP8.94
Rot. Bonds6

About [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid

[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid (PubChem CID 159332922) has the molecular formula C47H54Cl2N12O5 and a molecular weight of 937.93 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid
PubChem CID159332922
Molecular FormulaC47H54Cl2N12O5
Molecular Weight937.93 g/mol
Exact Mass936.37
IUPAC Name[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid
SMILESC.C.C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(Cl)ccc4o3)CC2)c1.Cc1ccc(-n2nccn2)c(C(=O)O)c1
InChIInChI=1S/C22H21ClN6O2.C13H16ClN3O.C10H9N3O2.2CH4/c1-15-3-5-19(29-24-7-8-25-29)17(13-15)21(30)27-9-2-10-28(12-11-27)22-26-18-14-16(23)4-6-20(18)31-22;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13;;/h3-8,13-14H,2,9-12H2,1H3;2-3,8-9,15H,4-7H2,1H3;2-6H,1H3,(H,14,15);2*1H4/t;9-;;;/m.1.../s1
InChIKeyLFEHGTTYMQITGD-UIDYZHEXSA-N
XLogP8.94
TPSA189.60 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.93
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid with MolForge

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Related Compounds

[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(hydroxymethyl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 155928945
[4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146291459
[(7S)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-(trifluoromethyl)-1,4-diazepan-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]methanone
CID 146291457
[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanethione;sulfane
CID 143571629
[(2S)-4-(1,3-benzoxazol-2-yl)-2-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24815213
2-[(5R)-4-benzyl-5-methyl-1,4-diazepan-1-yl]-5-chloro-1,3-benzoxazole;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 137460010
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 145012495
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912
[4-[5-(2-chlorophenyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 141432826
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
[(7S)-7-methyl-4-(4-methyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67174168

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid?
The IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid (CID 159332922) is [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid.
What is the SMILES notation for [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid?
The canonical SMILES for [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid is C.C.C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(Cl)ccc4o3)CC2)c1.Cc1ccc(-n2nccn2)c(C(=O)O)c1.
What is the InChIKey of [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid?
The InChIKey is LFEHGTTYMQITGD-UIDYZHEXSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C13H16ClN3O.C10H9N3O2.2CH4/c1-15-3-5-19(29-24-7-8-25-29)17(13-15)21(30)27-9-2-10-28(12-11-27)22-26-18-14-16(23)4-6-20(18)31-22;1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13;;/h3-8,13-14H,2,9-12H2,1H3;2-3,8-9,15H,4-7H2,1H3;2-6H,1H3,(H,14,15);2*1H4/t;9-;;;/m.1.../s1.
What are the key properties of [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid?
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid has a molecular weight of 937.93 g/mol, XLogP of 8.94, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole;methane;5-methyl-2-(triazol-2-yl)benzoic acid is sourced from PubChem (CID 159332922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).