(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate

C25H25Cl2N5O6 — CID 10008004

IUPAC(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate
SMILESC[C@@]1(COc2ccc(N3CCN(C(=O)OCc4ccc(Cl)c(Cl)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C25H25Cl2N5O6/c1-25(15-31-13-22(32(34)35)28-23(31)38-25)16-37-19-5-3-18(4-6-19)29-8-10-30(11-9-29)24(33)36-14-17-2-7-20(26)21(27)12-17/h2-7,12-13H,8-11,14-16H2,1H3/t25-/m0/s1
InChIKeyKLYOKTHRMAYFJG-VWLOTQADSA-N
MW562.41 g/mol
LogP4.79
Rot. Bonds7

About (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate

(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate (PubChem CID 10008004) has the molecular formula C25H25Cl2N5O6 and a molecular weight of 562.41 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate
PubChem CID10008004
Molecular FormulaC25H25Cl2N5O6
Molecular Weight562.41 g/mol
Exact Mass561.12
IUPAC Name(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate
SMILESC[C@@]1(COc2ccc(N3CCN(C(=O)OCc4ccc(Cl)c(Cl)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C25H25Cl2N5O6/c1-25(15-31-13-22(32(34)35)28-23(31)38-25)16-37-19-5-3-18(4-6-19)29-8-10-30(11-9-29)24(33)36-14-17-2-7-20(26)21(27)12-17/h2-7,12-13H,8-11,14-16H2,1H3/t25-/m0/s1
InChIKeyKLYOKTHRMAYFJG-VWLOTQADSA-N
XLogP4.79
TPSA112.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate 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 (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate (CID 10008004) is (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate is C[C@@]1(COc2ccc(N3CCN(C(=O)OCc4ccc(Cl)c(Cl)c4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate?
The InChIKey is KLYOKTHRMAYFJG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25Cl2N5O6/c1-25(15-31-13-22(32(34)35)28-23(31)38-25)16-37-19-5-3-18(4-6-19)29-8-10-30(11-9-29)24(33)36-14-17-2-7-20(26)21(27)12-17/h2-7,12-13H,8-11,14-16H2,1H3/t25-/m0/s1.
What are the key properties of (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate?
(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 562.41 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 10008004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).