[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate

C21H26N4O5S — CID 35635865

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)CC1
InChIInChI=1S/C21H26N4O5S/c1-4-31(28,29)25-11-9-15(10-12-25)21(27)30-14-19(26)16(13-22)20-23(2)17-7-5-6-8-18(17)24(20)3/h5-8,15H,4,9-12,14H2,1-3H3
InChIKeyWGPOZDXNAPPVLB-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.48
Rot. Bonds6

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 35635865) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID35635865
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)CC1
InChIInChI=1S/C21H26N4O5S/c1-4-31(28,29)25-11-9-15(10-12-25)21(27)30-14-19(26)16(13-22)20-23(2)17-7-5-6-8-18(17)24(20)3/h5-8,15H,4,9-12,14H2,1-3H3
InChIKeyWGPOZDXNAPPVLB-UHFFFAOYSA-N
XLogP1.48
TPSA111.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 35425804
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile
CID 55819694
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46611961
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 35528849
ethyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylate
CID 23959675
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
[3-(dicyanomethylidene)-2-oxoindol-1-yl]methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 3263681
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 35335766
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
CID 169342070

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate (CID 35635865) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)CC1.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is WGPOZDXNAPPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-4-31(28,29)25-11-9-15(10-12-25)21(27)30-14-19(26)16(13-22)20-23(2)17-7-5-6-8-18(17)24(20)3/h5-8,15H,4,9-12,14H2,1-3H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 35635865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).