[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone

C22H23ClN6O2 — CID 145012495

IUPAC[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C/C=N\Nc1ccc(C)cc1C(=O)N1CCCN(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C22H23ClN6O2/c1-15-3-5-18(27-25-8-7-24)17(13-15)21(30)28-9-2-10-29(12-11-28)22-26-19-14-16(23)4-6-20(19)31-22/h3-8,13-14,24,27H,2,9-12H2,1H3/b24-7+,25-8-
InChIKeyYVWVHFJDGQOURL-AIPPPQLMSA-N
MW438.92 g/mol
LogP4.19
Rot. Bonds5

About [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone

[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (PubChem CID 145012495) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
PubChem CID145012495
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C/C=N\Nc1ccc(C)cc1C(=O)N1CCCN(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C22H23ClN6O2/c1-15-3-5-18(27-25-8-7-24)17(13-15)21(30)28-9-2-10-29(12-11-28)22-26-19-14-16(23)4-6-20(19)31-22/h3-8,13-14,24,27H,2,9-12H2,1H3/b24-7+,25-8-
InChIKeyYVWVHFJDGQOURL-AIPPPQLMSA-N
XLogP4.19
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 172934793
[2-(5-chloro-1,3-benzoxazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]methanone
CID 129179387
[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
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
(6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylbenzoyl]-6-methylpiperidine-3-carboxylic acid
CID 89369782
4-(5-chloro-1,3-benzoxazol-2-yl)-N-cyclopentylpiperazine-1-carboxamide
CID 71520912
[4-(6-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 165435446
[(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
(2,5-dimethylphenyl)-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 46270762
N-(4-aminobutan-2-yl)-2-[2-(2-iminoethylidene)hydrazinyl]-5-methylbenzamide
CID 149462271
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879941
N-(5-chloro-2-pyridinyl)-1-(5-methyl-1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 136525935

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The IUPAC name of [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (CID 145012495) is [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.
What is the SMILES notation for [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The canonical SMILES for [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is [H]/N=C/C=N\Nc1ccc(C)cc1C(=O)N1CCCN(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The InChIKey is YVWVHFJDGQOURL-AIPPPQLMSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-15-3-5-18(27-25-8-7-24)17(13-15)21(30)28-9-2-10-29(12-11-28)22-26-19-14-16(23)4-6-20(19)31-22/h3-8,13-14,24,27H,2,9-12H2,1H3/b24-7+,25-8-.
What are the key properties of [4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
[4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone has a molecular weight of 438.92 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is sourced from PubChem (CID 145012495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).