[[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol

C25H35N3OS — CID 165088203

IUPAC[[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol
SMILESC[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NCS
InChIInChI=1S/C25H35N3OS/c1-25(17-28(16-14-23(25)27-19-30)24-9-5-6-15-26-24)18-29-22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-9,15,21-23,27,30H,10-14,16-19H2,1H3/t21?,22?,23-,25-/m0/s1
InChIKeyWGENWSVLAXIEOI-BKKSKEKOSA-N
MW425.64 g/mol
LogP4.89
Rot. Bonds7

About [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol

[[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol (PubChem CID 165088203) has the molecular formula C25H35N3OS and a molecular weight of 425.64 g/mol. Its IUPAC name is [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol.

Molecular Properties

Compound Name[[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol
PubChem CID165088203
Molecular FormulaC25H35N3OS
Molecular Weight425.64 g/mol
Exact Mass425.25
IUPAC Name[[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol
SMILESC[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NCS
InChIInChI=1S/C25H35N3OS/c1-25(17-28(16-14-23(25)27-19-30)24-9-5-6-15-26-24)18-29-22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-9,15,21-23,27,30H,10-14,16-19H2,1H3/t21?,22?,23-,25-/m0/s1
InChIKeyWGENWSVLAXIEOI-BKKSKEKOSA-N
XLogP4.89
TPSA37.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.64
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 164799357
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-[4-(2-methoxyethoxy)piperidin-1-yl]pyridine
CID 133448541
N-[3-[[4-(3-methylphenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125804
N-[(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 164799406
O-(1-pyridin-2-ylpiperidin-4-yl)hydroxylamine
CID 129267399
N-[(3R)-1-(4-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide
CID 167125912
N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125884
2-cyclopropyl-4-(4-ethoxypiperidin-1-yl)pyrimidine
CID 133298308
N,N-dimethyl-3-(1-pyridin-2-ylpiperidin-4-yl)oxypropan-1-amine
CID 71978658
2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol
CID 174195483
N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 157186853

Frequently Asked Questions

What is the IUPAC name of [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol?
The IUPAC name of [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol (CID 165088203) is [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol.
What is the SMILES notation for [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol?
The canonical SMILES for [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol is C[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NCS.
What is the InChIKey of [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol?
The InChIKey is WGENWSVLAXIEOI-BKKSKEKOSA-N. The full InChI is InChI=1S/C25H35N3OS/c1-25(17-28(16-14-23(25)27-19-30)24-9-5-6-15-26-24)18-29-22-12-10-21(11-13-22)20-7-3-2-4-8-20/h2-9,15,21-23,27,30H,10-14,16-19H2,1H3/t21?,22?,23-,25-/m0/s1.
What are the key properties of [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol?
[[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol has a molecular weight of 425.64 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]amino]methanethiol is sourced from PubChem (CID 165088203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).