3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate

C15H21N3O5S — CID 43056507

IUPAC3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCCCC#N)CC1
InChIInChI=1S/C15H21N3O5S/c1-11-14(12(2)23-17-11)24(20,21)18-8-5-13(6-9-18)15(19)22-10-4-3-7-16/h13H,3-6,8-10H2,1-2H3
InChIKeyGXFJRSYBMPKVQQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.54
Rot. Bonds6

About 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate

3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 43056507) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID43056507
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCCCC#N)CC1
InChIInChI=1S/C15H21N3O5S/c1-11-14(12(2)23-17-11)24(20,21)18-8-5-13(6-9-18)15(19)22-10-4-3-7-16/h13H,3-6,8-10H2,1-2H3
InChIKeyGXFJRSYBMPKVQQ-UHFFFAOYSA-N
XLogP1.54
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 55427378
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
2-cyano-N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]acetamide
CID 108558954
O-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methyl]hydroxylamine
CID 39392885
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 2812656
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 27539426
(4-fluorophenyl) 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 18288018
3-(1,3-dioxoisoindol-2-yl)propyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55463024
(5-methyl-2-oxooxolan-3-yl) 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate
CID 55427377
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 51307617
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-2-methylpropanamide
CID 110823350

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate (CID 43056507) is 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate is Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCCCC#N)CC1.
What is the InChIKey of 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is GXFJRSYBMPKVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-11-14(12(2)23-17-11)24(20,21)18-8-5-13(6-9-18)15(19)22-10-4-3-7-16/h13H,3-6,8-10H2,1-2H3.
What are the key properties of 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate?
3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 43056507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).