tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate

C21H32N4O6S — CID 166843346

IUPACtert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
SMILESC=C(CNC(=O)OC(C)(C)C)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC)CC2)cn1
InChIInChI=1S/C21H32N4O6S/c1-15(12-24-20(27)31-21(2,3)4)14-30-18-7-6-17(13-23-18)32(28,29)25-10-8-16(9-11-25)19(26)22-5/h6-7,13,16H,1,8-12,14H2,2-5H3,(H,22,26)(H,24,27)
InChIKeyUXLRIZYYLOXNEH-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.69
Rot. Bonds8

About tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 166843346) has the molecular formula C21H32N4O6S and a molecular weight of 468.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
PubChem CID166843346
Molecular FormulaC21H32N4O6S
Molecular Weight468.58 g/mol
Exact Mass468.20
IUPAC Nametert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate
SMILESC=C(CNC(=O)OC(C)(C)C)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC)CC2)cn1
InChIInChI=1S/C21H32N4O6S/c1-15(12-24-20(27)31-21(2,3)4)14-30-18-7-6-17(13-23-18)32(28,29)25-10-8-16(9-11-25)19(26)22-5/h6-7,13,16H,1,8-12,14H2,2-5H3,(H,22,26)(H,24,27)
InChIKeyUXLRIZYYLOXNEH-UHFFFAOYSA-N
XLogP1.69
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate (CID 166843346) is tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate is C=C(CNC(=O)OC(C)(C)C)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC)CC2)cn1.
What is the InChIKey of tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate?
The InChIKey is UXLRIZYYLOXNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6S/c1-15(12-24-20(27)31-21(2,3)4)14-30-18-7-6-17(13-23-18)32(28,29)25-10-8-16(9-11-25)19(26)22-5/h6-7,13,16H,1,8-12,14H2,2-5H3,(H,22,26)(H,24,27).
What are the key properties of tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate?
tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 468.58 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonyl-2-pyridinyl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 166843346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).