2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol

C23H31N3O2S — CID 174195483

IUPAC2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol
SMILESCSNC1CCN(c2ncccc2O)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-29-25-20-13-15-26(23-22(27)8-5-14-24-23)21(20)16-28-19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-8,14,18-21,25,27H,9-13,15-16H2,1H3
InChIKeyAEKRYGSKLFRLGR-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.35
Rot. Bonds7

About 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol

2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol (PubChem CID 174195483) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol.

Molecular Properties

Compound Name2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol
PubChem CID174195483
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol
SMILESCSNC1CCN(c2ncccc2O)C1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-29-25-20-13-15-26(23-22(27)8-5-14-24-23)21(20)16-28-19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-8,14,18-21,25,27H,9-13,15-16H2,1H3
InChIKeyAEKRYGSKLFRLGR-UHFFFAOYSA-N
XLogP4.35
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-(1-methyl-1,2,4-triazol-3-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 166587250
2-[(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 174208884
N-[(2R,3S)-1-[4-(dimethylamino)-2-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 157186853
N-[(2R,3S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780591
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
N-[(2R,3S)-1-[6-(hydroxymethyl)-5-methyl-3-pyridinyl]-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155780621
methyl 3-(methylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 146653503
N-[(2R,3S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 159021579
N-[(3R,4S)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyrimidin-2-ylpiperidin-4-yl]methanesulfonamide
CID 167125884
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
N-[(2R,3S)-2-[(4-phenylcyclohexyl)oxymethyl]-1-(2-pyridin-4-yl-1,3-thiazol-4-yl)pyrrolidin-3-yl]methanesulfonamide
CID 155780574
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol?
The IUPAC name of 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol (CID 174195483) is 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol.
What is the SMILES notation for 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol?
The canonical SMILES for 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol is CSNC1CCN(c2ncccc2O)C1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol?
The InChIKey is AEKRYGSKLFRLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-29-25-20-13-15-26(23-22(27)8-5-14-24-23)21(20)16-28-19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-8,14,18-21,25,27H,9-13,15-16H2,1H3.
What are the key properties of 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol?
2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol has a molecular weight of 413.59 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfanylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-1-yl]pyridin-3-ol is sourced from PubChem (CID 174195483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).