N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine

C25H28ClN5O4 — CID 67274245

IUPACN-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine
SMILESCN(c1ccc(Cl)cc1)C1CCN(c2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CC1
InChIInChI=1S/C25H28ClN5O4/c1-25(16-30-15-23(31(32)33)27-24(30)35-25)17-34-22-9-7-21(8-10-22)29-13-11-20(12-14-29)28(2)19-5-3-18(26)4-6-19/h3-10,15,20H,11-14,16-17H2,1-2H3/t25-/m1/s1
InChIKeyZDVVXVUUPMEDAT-RUZDIDTESA-N
MW497.98 g/mol
LogP4.78
Rot. Bonds7

About N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine

N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine (PubChem CID 67274245) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine
PubChem CID67274245
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC NameN-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine
SMILESCN(c1ccc(Cl)cc1)C1CCN(c2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CC1
InChIInChI=1S/C25H28ClN5O4/c1-25(16-30-15-23(31(32)33)27-24(30)35-25)17-34-22-9-7-21(8-10-22)29-13-11-20(12-14-29)28(2)19-5-3-18(26)4-6-19/h3-10,15,20H,11-14,16-17H2,1-2H3/t25-/m1/s1
InChIKeyZDVVXVUUPMEDAT-RUZDIDTESA-N
XLogP4.78
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine (CID 67274245) is N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine is CN(c1ccc(Cl)cc1)C1CCN(c2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine?
The InChIKey is ZDVVXVUUPMEDAT-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-25(16-30-15-23(31(32)33)27-24(30)35-25)17-34-22-9-7-21(8-10-22)29-13-11-20(12-14-29)28(2)19-5-3-18(26)4-6-19/h3-10,15,20H,11-14,16-17H2,1-2H3/t25-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine?
N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine has a molecular weight of 497.98 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-methyl-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine is sourced from PubChem (CID 67274245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).