[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium

C22H23Cl2N4O3+ — CID 172569074

IUPAC[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium
SMILESCc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[NH2+]O
InChIInChI=1S/C22H22Cl2N4O3/c1-14-19(25-30)20(26-31-14)22(29)28-12-10-27(11-13-28)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21,25,30H,10-13H2,1H3/p+1
InChIKeyQHKDWUCHQZRJJG-UHFFFAOYSA-O
MW462.36 g/mol
LogP3.42
Rot. Bonds5

About [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium

[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium (PubChem CID 172569074) has the molecular formula C22H23Cl2N4O3+ and a molecular weight of 462.36 g/mol. Its IUPAC name is [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium.

Molecular Properties

Compound Name[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium
PubChem CID172569074
Molecular FormulaC22H23Cl2N4O3+
Molecular Weight462.36 g/mol
Exact Mass461.11
IUPAC Name[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium
SMILESCc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[NH2+]O
InChIInChI=1S/C22H22Cl2N4O3/c1-14-19(25-30)20(26-31-14)22(29)28-12-10-27(11-13-28)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21,25,30H,10-13H2,1H3/p+1
InChIKeyQHKDWUCHQZRJJG-UHFFFAOYSA-O
XLogP3.42
TPSA86.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-tert-butyl-4-nitro-1,2-oxazol-3-yl)-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 167100448
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(4-nitro-1,2-oxazol-3-yl)methanone
CID 167694311
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 17233989
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 92769078
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(3-tert-butyl-1-methylpyrazol-5-yl)methanone
CID 46705012
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
(3-aminopyrazol-1-yl)-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 145315742
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 166404625

Frequently Asked Questions

What is the IUPAC name of [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium?
The IUPAC name of [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium (CID 172569074) is [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium.
What is the SMILES notation for [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium?
The canonical SMILES for [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium is Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[NH2+]O.
What is the InChIKey of [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium?
The InChIKey is QHKDWUCHQZRJJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22Cl2N4O3/c1-14-19(25-30)20(26-31-14)22(29)28-12-10-27(11-13-28)21(15-2-6-17(23)7-3-15)16-4-8-18(24)9-5-16/h2-9,21,25,30H,10-13H2,1H3/p+1.
What are the key properties of [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium?
[3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium has a molecular weight of 462.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-5-methyl-1,2-oxazol-4-yl]-hydroxyazanium is sourced from PubChem (CID 172569074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).