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

C23H24ClN5O2 — CID 172934793

IUPAC[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CC(c2nc3cc(Cl)ccc3o2)CC[C@H]1C
InChIInChI=1S/C23H24ClN5O2/c1-14-3-7-19(28-26-10-9-25)18(11-14)23(30)29-13-16(5-4-15(29)2)22-27-20-12-17(24)6-8-21(20)31-22/h3,6-12,15-16,25,28H,4-5,13H2,1-2H3/b25-9-,26-10-/t15-,16?/m1/s1
InChIKeyFQUOFIXYERFFKJ-PKSHFRTISA-N
MW437.93 g/mol
LogP5.25
Rot. Bonds5

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

[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (PubChem CID 172934793) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
PubChem CID172934793
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
SMILES[H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CC(c2nc3cc(Cl)ccc3o2)CC[C@H]1C
InChIInChI=1S/C23H24ClN5O2/c1-14-3-7-19(28-26-10-9-25)18(11-14)23(30)29-13-16(5-4-15(29)2)22-27-20-12-17(24)6-8-21(20)31-22/h3,6-12,15-16,25,28H,4-5,13H2,1-2H3/b25-9-,26-10-/t15-,16?/m1/s1
InChIKeyFQUOFIXYERFFKJ-PKSHFRTISA-N
XLogP5.25
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone with MolForge

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Related Compounds

(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)-1,4-diazepan-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 145012495
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 167042302
[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 90121854
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,5R)-2-methyl-5-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methanone
CID 71502840
[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
[(2R,5R)-5-(4-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71502413
(3R,6R)-N'-hydroxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidine-3-carboximidamide
CID 172934560
S-[(3R,6R)-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-6-methylpiperidin-3-yl] ethanethioate
CID 172933001
[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78322594
[(2R,5R)-5-(5,7-difluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71502454
[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78321968

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The IUPAC name of [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone (CID 172934793) is [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone.
What is the SMILES notation for [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The canonical SMILES for [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is [H]/N=C\C=N/Nc1ccc(C)cc1C(=O)N1CC(c2nc3cc(Cl)ccc3o2)CC[C@H]1C.
What is the InChIKey of [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
The InChIKey is FQUOFIXYERFFKJ-PKSHFRTISA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-14-3-7-19(28-26-10-9-25)18(11-14)23(30)29-13-16(5-4-15(29)2)22-27-20-12-17(24)6-8-21(20)31-22/h3,6-12,15-16,25,28H,4-5,13H2,1-2H3/b25-9-,26-10-/t15-,16?/m1/s1.
What are the key properties of [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone?
[(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone has a molecular weight of 437.93 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone is sourced from PubChem (CID 172934793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).