N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide

C23H37N5O4S — CID 130310269

IUPACN-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CCCCC2)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H37N5O4S/c1-33(30,31)26-20-9-5-14-28(22(29)18-7-3-2-4-8-18)21(20)17-32-19-10-15-27(16-11-19)23-24-12-6-13-25-23/h6,12-13,18-21,26H,2-5,7-11,14-17H2,1H3/t20-,21-/m0/s1
InChIKeyWQEPEHVRALKPIC-SFTDATJTSA-N
MW479.65 g/mol
LogP1.95
Rot. Bonds7

About N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310269) has the molecular formula C23H37N5O4S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310269
Molecular FormulaC23H37N5O4S
Molecular Weight479.65 g/mol
Exact Mass479.26
IUPAC NameN-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CCCCC2)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H37N5O4S/c1-33(30,31)26-20-9-5-14-28(22(29)18-7-3-2-4-8-18)21(20)17-32-19-10-15-27(16-11-19)23-24-12-6-13-25-23/h6,12-13,18-21,26H,2-5,7-11,14-17H2,1H3/t20-,21-/m0/s1
InChIKeyWQEPEHVRALKPIC-SFTDATJTSA-N
XLogP1.95
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310269) is N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CCCCC2)[C@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is WQEPEHVRALKPIC-SFTDATJTSA-N. The full InChI is InChI=1S/C23H37N5O4S/c1-33(30,31)26-20-9-5-14-28(22(29)18-7-3-2-4-8-18)21(20)17-32-19-10-15-27(16-11-19)23-24-12-6-13-25-23/h6,12-13,18-21,26H,2-5,7-11,14-17H2,1H3/t20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 479.65 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).