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

C19H22ClN5O4 — CID 69479090

IUPAC2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone
SMILESC[C@]1(CN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H22ClN5O4/c1-19(13-24-11-16(25(27)28)21-18(24)29-19)12-22-6-8-23(9-7-22)17(26)10-14-2-4-15(20)5-3-14/h2-5,11H,6-10,12-13H2,1H3/t19-/m0/s1
InChIKeyWJARGFHDNUIPQC-IBGZPJMESA-N
MW419.87 g/mol
LogP1.98
Rot. Bonds5

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

2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 69479090) has the molecular formula C19H22ClN5O4 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone
PubChem CID69479090
Molecular FormulaC19H22ClN5O4
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone
SMILESC[C@]1(CN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H22ClN5O4/c1-19(13-24-11-16(25(27)28)21-18(24)29-19)12-22-6-8-23(9-7-22)17(26)10-14-2-4-15(20)5-3-14/h2-5,11H,6-10,12-13H2,1H3/t19-/m0/s1
InChIKeyWJARGFHDNUIPQC-IBGZPJMESA-N
XLogP1.98
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone (CID 69479090) is 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone is C[C@]1(CN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is WJARGFHDNUIPQC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22ClN5O4/c1-19(13-24-11-16(25(27)28)21-18(24)29-19)12-22-6-8-23(9-7-22)17(26)10-14-2-4-15(20)5-3-14/h2-5,11H,6-10,12-13H2,1H3/t19-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 419.87 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 69479090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).