(2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C23H31ClN6O3 — CID 69479658

IUPAC(2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C23H31ClN6O3/c1-23(17-29-15-21(30(31)32)25-22(29)33-23)16-27-10-12-28(13-11-27)20-6-8-26(9-7-20)14-18-2-4-19(24)5-3-18/h2-5,15,20H,6-14,16-17H2,1H3/t23-/m0/s1
InChIKeyMXJBEBRCUTXSTP-QHCPKHFHSA-N
MW474.99 g/mol
LogP2.88
Rot. Bonds6

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

(2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 69479658) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID69479658
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name(2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C23H31ClN6O3/c1-23(17-29-15-21(30(31)32)25-22(29)33-23)16-27-10-12-28(13-11-27)20-6-8-26(9-7-20)14-18-2-4-19(24)5-3-18/h2-5,15,20H,6-14,16-17H2,1H3/t23-/m0/s1
InChIKeyMXJBEBRCUTXSTP-QHCPKHFHSA-N
XLogP2.88
TPSA79.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 69479658) is (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(CN2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is MXJBEBRCUTXSTP-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-23(17-29-15-21(30(31)32)25-22(29)33-23)16-27-10-12-28(13-11-27)20-6-8-26(9-7-20)14-18-2-4-19(24)5-3-18/h2-5,15,20H,6-14,16-17H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 474.99 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 69479658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).