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

C21H30N6O3S — CID 167125764

IUPACN-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2ccccn2)C[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N6O3S/c1-31(28,29)25-19-8-14-27(20-5-2-3-9-22-20)15-17(19)16-30-18-6-12-26(13-7-18)21-23-10-4-11-24-21/h2-5,9-11,17-19,25H,6-8,12-16H2,1H3/t17-,19-/m0/s1
InChIKeyPXQHAAFXESNJRN-HKUYNNGSSA-N
MW446.58 g/mol
LogP1.30
Rot. Bonds7

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

N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide (PubChem CID 167125764) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
PubChem CID167125764
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC NameN-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(c2ccccn2)C[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H30N6O3S/c1-31(28,29)25-19-8-14-27(20-5-2-3-9-22-20)15-17(19)16-30-18-6-12-26(13-7-18)21-23-10-4-11-24-21/h2-5,9-11,17-19,25H,6-8,12-16H2,1H3/t17-,19-/m0/s1
InChIKeyPXQHAAFXESNJRN-HKUYNNGSSA-N
XLogP1.30
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125804
N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125884
N-[(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 164799406
N-[(3R)-1-(4-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide
CID 167125912
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 167125922
N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)
CID 165081558
2-hydroxy-N-[(4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]ethanesulfonamide;N-[(4S)-1-(5-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(4S)-1-(6-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-3-ylpiperidin-4-yl]methanesulfonamide
CID 165040946
N-[1-(cyclohexanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472018
N-[(6S,7R)-2-propan-2-yl-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide
CID 151910912
N-[(3R,4S)-3-[[4-(3-methylbenzimidazol-5-yl)cyclohexyl]methoxy]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 170638740
N-[(6S,7R)-2-(2-hydroxypropan-2-yl)-7-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-6-yl]methanesulfonamide
CID 162702253
N-[3-[(4-phenylcyclohexyl)oxymethyl]-1-(pyridin-4-ylmethyl)piperidin-4-yl]methanesulfonamide
CID 167125966

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide (CID 167125764) is N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(c2ccccn2)C[C@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is PXQHAAFXESNJRN-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-31(28,29)25-19-8-14-27(20-5-2-3-9-22-20)15-17(19)16-30-18-6-12-26(13-7-18)21-23-10-4-11-24-21/h2-5,9-11,17-19,25H,6-8,12-16H2,1H3/t17-,19-/m0/s1.
What are the key properties of N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide?
N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 446.58 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-pyridin-2-yl-3-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 167125764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).