ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate

C29H27N5O8S — CID 58874588

IUPACethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(-c3nc(-c4cccc(C(=O)NS(=O)(=O)c5ccccc5)c4)no3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C29H27N5O8S/c1-2-41-29(36)22-10-7-15-33(18-22)24-14-13-21(17-25(24)34(37)38)28-30-26(31-42-28)19-8-6-9-20(16-19)27(35)32-43(39,40)23-11-4-3-5-12-23/h3-6,8-9,11-14,16-17,22H,2,7,10,15,18H2,1H3,(H,32,35)
InChIKeyHKDGVHBLCKZUES-UHFFFAOYSA-N
MW605.63 g/mol
LogP4.21
Rot. Bonds9

About ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate

ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate (PubChem CID 58874588) has the molecular formula C29H27N5O8S and a molecular weight of 605.63 g/mol. Its IUPAC name is ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate
PubChem CID58874588
Molecular FormulaC29H27N5O8S
Molecular Weight605.63 g/mol
Exact Mass605.16
IUPAC Nameethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(-c3nc(-c4cccc(C(=O)NS(=O)(=O)c5ccccc5)c4)no3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C29H27N5O8S/c1-2-41-29(36)22-10-7-15-33(18-22)24-14-13-21(17-25(24)34(37)38)28-30-26(31-42-28)19-8-6-9-20(16-19)27(35)32-43(39,40)23-11-4-3-5-12-23/h3-6,8-9,11-14,16-17,22H,2,7,10,15,18H2,1H3,(H,32,35)
InChIKeyHKDGVHBLCKZUES-UHFFFAOYSA-N
XLogP4.21
TPSA174.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
N-(benzenesulfonyl)-3-[3-[3-(cyclohexanecarbonylamino)-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 58874888
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92703273
3-[3-[3-amino-4-[methyl(3-methylbutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]-N-(benzenesulfonyl)benzamide
CID 58874898
4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 92888041
ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
CID 92697806
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
ethyl 1-[3-(4-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperidine-3-carboxylate
CID 46044954

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate (CID 58874588) is ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ccc(-c3nc(-c4cccc(C(=O)NS(=O)(=O)c5ccccc5)c4)no3)cc2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate?
The InChIKey is HKDGVHBLCKZUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O8S/c1-2-41-29(36)22-10-7-15-33(18-22)24-14-13-21(17-25(24)34(37)38)28-30-26(31-42-28)19-8-6-9-20(16-19)27(35)32-43(39,40)23-11-4-3-5-12-23/h3-6,8-9,11-14,16-17,22H,2,7,10,15,18H2,1H3,(H,32,35).
What are the key properties of ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate?
ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate has a molecular weight of 605.63 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-[3-(benzenesulfonylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-nitrophenyl]piperidine-3-carboxylate is sourced from PubChem (CID 58874588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).