(1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide

C16H26N2O4S — CID 164633998

IUPAC(1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide
SMILESCS(=O)(=O)N1CCCCC1CNC(=O)[C@@]12C[C@@H]1COC21CCC1
InChIInChI=1S/C16H26N2O4S/c1-23(20,21)18-8-3-2-5-13(18)10-17-14(19)16-9-12(16)11-22-15(16)6-4-7-15/h12-13H,2-11H2,1H3,(H,17,19)/t12-,13?,16-/m1/s1
InChIKeyWVQHWFXQQVFYNM-PTLQBWSTSA-N
MW342.46 g/mol
LogP0.88
Rot. Bonds4

About (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide

(1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide (PubChem CID 164633998) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide
PubChem CID164633998
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name(1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide
SMILESCS(=O)(=O)N1CCCCC1CNC(=O)[C@@]12C[C@@H]1COC21CCC1
InChIInChI=1S/C16H26N2O4S/c1-23(20,21)18-8-3-2-5-13(18)10-17-14(19)16-9-12(16)11-22-15(16)6-4-7-15/h12-13H,2-11H2,1H3,(H,17,19)/t12-,13?,16-/m1/s1
InChIKeyWVQHWFXQQVFYNM-PTLQBWSTSA-N
XLogP0.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-3-(1-oxaspiro[5.5]undecan-4-yl)urea
CID 127650721
tert-butyl N-[(1-methylsulfonylpiperidin-2-yl)methyl]carbamate
CID 59478990
1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea
CID 110749992
N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]prop-2-enamide
CID 146127051
N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]pentanamide
CID 110750211
2-(2-bicyclo[3.1.0]hexanyl)-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]acetamide
CID 128558161
2-(1-methylsulfonylpiperidin-2-yl)ethanol
CID 60956631
1-(1-methylsulfonylazepan-2-yl)propan-2-ol
CID 79559855
(2R)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 124831536
N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110750058
1-methylsulfonylpiperidine-2-carbaldehyde
CID 63845011
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]methyl]adamantane-1-carboxamide
CID 91398152

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide?
The IUPAC name of (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide (CID 164633998) is (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide.
What is the SMILES notation for (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide?
The canonical SMILES for (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide is CS(=O)(=O)N1CCCCC1CNC(=O)[C@@]12C[C@@H]1COC21CCC1.
What is the InChIKey of (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide?
The InChIKey is WVQHWFXQQVFYNM-PTLQBWSTSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-23(20,21)18-8-3-2-5-13(18)10-17-14(19)16-9-12(16)11-22-15(16)6-4-7-15/h12-13H,2-11H2,1H3,(H,17,19)/t12-,13?,16-/m1/s1.
What are the key properties of (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide?
(1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-[(1-methylsulfonylpiperidin-2-yl)methyl]spiro[3-oxabicyclo[3.1.0]hexane-2,1'-cyclobutane]-1-carboxamide is sourced from PubChem (CID 164633998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).