2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C25H26Cl2N4O4 — CID 66887503

IUPAC2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccc(N3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C25H26Cl2N4O4/c1-25(15-30-14-23(31(32)33)28-24(30)35-25)16-34-20-5-3-19(4-6-20)29-10-8-17(9-11-29)12-18-2-7-21(26)22(27)13-18/h2-7,13-14,17H,8-12,15-16H2,1H3
InChIKeyQKWWRWDPEKUFQM-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.79
Rot. Bonds7

About 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 66887503) has the molecular formula C25H26Cl2N4O4 and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID66887503
Molecular FormulaC25H26Cl2N4O4
Molecular Weight517.41 g/mol
Exact Mass516.13
IUPAC Name2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccc(N3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C25H26Cl2N4O4/c1-25(15-30-14-23(31(32)33)28-24(30)35-25)16-34-20-5-3-19(4-6-20)29-10-8-17(9-11-29)12-18-2-7-21(26)22(27)13-18/h2-7,13-14,17H,8-12,15-16H2,1H3
InChIKeyQKWWRWDPEKUFQM-UHFFFAOYSA-N
XLogP5.79
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 66887503) is 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is CC1(COc2ccc(N3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is QKWWRWDPEKUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O4/c1-25(15-30-14-23(31(32)33)28-24(30)35-25)16-34-20-5-3-19(4-6-20)29-10-8-17(9-11-29)12-18-2-7-21(26)22(27)13-18/h2-7,13-14,17H,8-12,15-16H2,1H3.
What are the key properties of 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 517.41 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 66887503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).