N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide

C52H74F2N8O3S2 — CID 170638415

IUPACN-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide
SMILESCC.CCS(=O)NC1CCN(c2cccnn2)CC1COC1CCC(c2cccc(F)c2)CC1.Fc1cccc(C2CCC(OCC3CN(c4cccnn4)CCC3NSC3CCC3)CC2)c1
InChIInChI=1S/C26H35FN4OS.C24H33FN4O2S.C2H6/c27-22-5-1-4-20(16-22)19-9-11-23(12-10-19)32-18-21-17-31(26-8-3-14-28-29-26)15-13-25(21)30-33-24-6-2-7-24;1-2-32(30)28-23-12-14-29(24-7-4-13-26-27-24)16-20(23)17-31-22-10-8-18(9-11-22)19-5-3-6-21(25)15-19;1-2/h1,3-5,8,14,16,19,21,23-25,30H,2,6-7,9-13,15,17-18H2;3-7,13,15,18,20,22-23,28H,2,8-12,14,16-17H2,1H3;1-2H3
InChIKeyKMVZCVKKCWOJGD-UHFFFAOYSA-N
MW961.35 g/mol
LogP10.20
Rot. Bonds16

About N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide

N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide (PubChem CID 170638415) has the molecular formula C52H74F2N8O3S2 and a molecular weight of 961.35 g/mol. Its IUPAC name is N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide.

Molecular Properties

Compound NameN-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide
PubChem CID170638415
Molecular FormulaC52H74F2N8O3S2
Molecular Weight961.35 g/mol
Exact Mass960.53
IUPAC NameN-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide
SMILESCC.CCS(=O)NC1CCN(c2cccnn2)CC1COC1CCC(c2cccc(F)c2)CC1.Fc1cccc(C2CCC(OCC3CN(c4cccnn4)CCC3NSC3CCC3)CC2)c1
InChIInChI=1S/C26H35FN4OS.C24H33FN4O2S.C2H6/c27-22-5-1-4-20(16-22)19-9-11-23(12-10-19)32-18-21-17-31(26-8-3-14-28-29-26)15-13-25(21)30-33-24-6-2-7-24;1-2-32(30)28-23-12-14-29(24-7-4-13-26-27-24)16-20(23)17-31-22-10-8-18(9-11-22)19-5-3-6-21(25)15-19;1-2/h1,3-5,8,14,16,19,21,23-25,30H,2,6-7,9-13,15,17-18H2;3-7,13,15,18,20,22-23,28H,2,8-12,14,16-17H2,1H3;1-2H3
InChIKeyKMVZCVKKCWOJGD-UHFFFAOYSA-N
XLogP10.20
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.35
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide with MolForge

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Related Compounds

(3R,4S)-N-(ethylsulfamoyl)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine
CID 174324986
(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-(methylsulfamoyl)-1-pyridazin-3-ylpiperidin-4-amine
CID 176822259
3-[(3R,4S)-4-[[cyclopropyl(methyl)sulfamoyl]amino]-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638345
3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-N-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanyl]-1-pyridazin-3-ylpiperidin-4-amine
CID 170638331
3-[(3R,4S)-4-(dipropylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyridazine
CID 170638388
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 170638313
N-[(3R)-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 167125922
N-[(4S)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide
CID 164799406
3-[(3R,4S)-4-(diethylsulfamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]piperidin-1-yl]pyridazine
CID 176822177
N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]pyrrolidine-1-sulfonamide
CID 176822178
3-(dimethylamino)-N-[(3R,4S)-3-[[4-(3-fluorophenyl)cyclohexyl]methoxy]-1-pyridazin-3-ylpiperidin-4-yl]azetidine-1-sulfonamide
CID 176822217
1,1,1-trifluoro-N-[(3R,4S)-3-[[4-(7-fluoro-1-methylindazol-5-yl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]methanesulfonamide
CID 170638630

Frequently Asked Questions

What is the IUPAC name of N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide?
The IUPAC name of N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide (CID 170638415) is N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide.
What is the SMILES notation for N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide?
The canonical SMILES for N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide is CC.CCS(=O)NC1CCN(c2cccnn2)CC1COC1CCC(c2cccc(F)c2)CC1.Fc1cccc(C2CCC(OCC3CN(c4cccnn4)CCC3NSC3CCC3)CC2)c1.
What is the InChIKey of N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide?
The InChIKey is KMVZCVKKCWOJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4OS.C24H33FN4O2S.C2H6/c27-22-5-1-4-20(16-22)19-9-11-23(12-10-19)32-18-21-17-31(26-8-3-14-28-29-26)15-13-25(21)30-33-24-6-2-7-24;1-2-32(30)28-23-12-14-29(24-7-4-13-26-27-24)16-20(23)17-31-22-10-8-18(9-11-22)19-5-3-6-21(25)15-19;1-2/h1,3-5,8,14,16,19,21,23-25,30H,2,6-7,9-13,15,17-18H2;3-7,13,15,18,20,22-23,28H,2,8-12,14,16-17H2,1H3;1-2H3.
What are the key properties of N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide?
N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide has a molecular weight of 961.35 g/mol, XLogP of 10.20, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutylsulfanyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-amine;ethane;N-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-1-pyridazin-3-ylpiperidin-4-yl]ethanesulfinamide is sourced from PubChem (CID 170638415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).