4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide

C26H27N5O5 — CID 58503963

IUPAC4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide
SMILESCCOc1cc(C(=O)NCC2CCN(Cc3cc(-c4ccccc4)no3)CC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C26H27N5O5/c1-2-35-25-14-22(24(31(33)34)12-20(25)15-27)26(32)28-16-18-8-10-30(11-9-18)17-21-13-23(29-36-21)19-6-4-3-5-7-19/h3-7,12-14,18H,2,8-11,16-17H2,1H3,(H,28,32)
InChIKeyPYLKDMLLQUGTMF-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.16
Rot. Bonds9

About 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide

4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide (PubChem CID 58503963) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide
PubChem CID58503963
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide
SMILESCCOc1cc(C(=O)NCC2CCN(Cc3cc(-c4ccccc4)no3)CC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C26H27N5O5/c1-2-35-25-14-22(24(31(33)34)12-20(25)15-27)26(32)28-16-18-8-10-30(11-9-18)17-21-13-23(29-36-21)19-6-4-3-5-7-19/h3-7,12-14,18H,2,8-11,16-17H2,1H3,(H,28,32)
InChIKeyPYLKDMLLQUGTMF-UHFFFAOYSA-N
XLogP4.16
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-amino-5-cyano-6-ethoxy-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-2-carboxamide
CID 46836252
2-amino-6-ethoxy-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
CID 58504202
5-phenyl-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]furan-2-carboxamide
CID 66989615
2-methyl-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]-1,3-benzothiazole-5-carboxamide
CID 70876612
N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]-2-pyridin-3-ylacetamide
CID 131913778
2-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]acetyl chloride
CID 58504285
N-(3-ethoxypropyl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
CID 55663692
4,5-dimethoxy-2-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108816
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
N-[(1-cyanopyrrolidin-3-yl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
CID 129246891
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55405943
1-(3,4-dichlorophenyl)-3-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]propan-1-one
CID 58504172

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide (CID 58503963) is 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide is CCOc1cc(C(=O)NCC2CCN(Cc3cc(-c4ccccc4)no3)CC2)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is PYLKDMLLQUGTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-2-35-25-14-22(24(31(33)34)12-20(25)15-27)26(32)28-16-18-8-10-30(11-9-18)17-21-13-23(29-36-21)19-6-4-3-5-7-19/h3-7,12-14,18H,2,8-11,16-17H2,1H3,(H,28,32).
What are the key properties of 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide?
4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 489.53 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethoxy-2-nitro-N-[[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 58503963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).