(4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C23H21N5O5S — CID 127046638

IUPAC(4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C23H21N5O5S/c29-23(32-18-8-6-17(7-9-18)28(30)31)27-12-10-26(11-13-27)22-24-20(15-34-22)19-14-21(33-25-19)16-4-2-1-3-5-16/h1-9,15,21H,10-14H2
InChIKeySMVZCHXCMBHRPE-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.24
Rot. Bonds5

About (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

(4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 127046638) has the molecular formula C23H21N5O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID127046638
Molecular FormulaC23H21N5O5S
Molecular Weight479.52 g/mol
Exact Mass479.13
IUPAC Name(4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C23H21N5O5S/c29-23(32-18-8-6-17(7-9-18)28(30)31)27-12-10-26(11-13-27)22-24-20(15-34-22)19-14-21(33-25-19)16-4-2-1-3-5-16/h1-9,15,21H,10-14H2
InChIKeySMVZCHXCMBHRPE-UHFFFAOYSA-N
XLogP4.24
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 127046638) is (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is SMVZCHXCMBHRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5S/c29-23(32-18-8-6-17(7-9-18)28(30)31)27-12-10-26(11-13-27)22-24-20(15-34-22)19-14-21(33-25-19)16-4-2-1-3-5-16/h1-9,15,21H,10-14H2.
What are the key properties of (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
(4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 127046638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).