[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate

C21H24N4O6S — CID 55427378

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCC(=O)N(CC#N)c2ccccc2)CC1
InChIInChI=1S/C21H24N4O6S/c1-15-20(16(2)31-23-15)32(28,29)24-11-8-17(9-12-24)21(27)30-14-19(26)25(13-10-22)18-6-4-3-5-7-18/h3-7,17H,8-9,11-14H2,1-2H3
InChIKeyCSHGAPYDXNAJBD-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.79
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 55427378) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID55427378
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCC(=O)N(CC#N)c2ccccc2)CC1
InChIInChI=1S/C21H24N4O6S/c1-15-20(16(2)31-23-15)32(28,29)24-11-8-17(9-12-24)21(27)30-14-19(26)25(13-10-22)18-6-4-3-5-7-18/h3-7,17H,8-9,11-14H2,1-2H3
InChIKeyCSHGAPYDXNAJBD-UHFFFAOYSA-N
XLogP1.79
TPSA133.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 43056507
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylate
CID 55357629
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 24982035
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-3-carboxamide
CID 51265846
N-benzyl-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 15992054
(4-fluorophenyl) 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 18288018
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
methyl 3-[benzyl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carbonyl]amino]propanoate
CID 55513989
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 51307617
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55473732
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate (CID 55427378) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate is Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCC(=O)N(CC#N)c2ccccc2)CC1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is CSHGAPYDXNAJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-15-20(16(2)31-23-15)32(28,29)24-11-8-17(9-12-24)21(27)30-14-19(26)25(13-10-22)18-6-4-3-5-7-18/h3-7,17H,8-9,11-14H2,1-2H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 55427378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).