2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one

C26H40N4O2S — CID 170638497

IUPAC2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one
SMILESCSNC1CCN(C(=O)C(C)(C)C)CC1COC1CCC(c2ccc3c(cnn3C)c2)CC1
InChIInChI=1S/C26H40N4O2S/c1-26(2,3)25(31)30-13-12-23(28-33-5)21(16-30)17-32-22-9-6-18(7-10-22)19-8-11-24-20(14-19)15-27-29(24)4/h8,11,14-15,18,21-23,28H,6-7,9-10,12-13,16-17H2,1-5H3
InChIKeyQBOVEVXTSIOCLE-UHFFFAOYSA-N
MW472.70 g/mol
LogP4.75
Rot. Bonds6

About 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one (PubChem CID 170638497) has the molecular formula C26H40N4O2S and a molecular weight of 472.70 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one
PubChem CID170638497
Molecular FormulaC26H40N4O2S
Molecular Weight472.70 g/mol
Exact Mass472.29
IUPAC Name2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one
SMILESCSNC1CCN(C(=O)C(C)(C)C)CC1COC1CCC(c2ccc3c(cnn3C)c2)CC1
InChIInChI=1S/C26H40N4O2S/c1-26(2,3)25(31)30-13-12-23(28-33-5)21(16-30)17-32-22-9-6-18(7-10-22)19-8-11-24-20(14-19)15-27-29(24)4/h8,11,14-15,18,21-23,28H,6-7,9-10,12-13,16-17H2,1-5H3
InChIKeyQBOVEVXTSIOCLE-UHFFFAOYSA-N
XLogP4.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 54.75
H-Bond Donors ≤ 51
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-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638509
3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine
CID 170638488
ethane;3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine
CID 170638624
3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanyl-1-pyridin-2-ylpiperidin-4-amine
CID 170638665
methyl (3R,4S)-4-(methanesulfonamido)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]methoxy]piperidine-1-carboxylate
CID 170638731
N-[(3R,4S)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]methoxy]-1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]methanesulfonamide
CID 170638728
N-[(3R,4S)-3-[[4-(1-methylindazol-6-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638579
1-methyl-5-(4-propan-2-ylcyclohexyl)indazole
CID 140629080
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
N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
CID 176829129
(1E,3Z)-1-[3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-4-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)sulfanylamino]piperidin-1-yl]buta-1,3-diene-1,4-diamine
CID 174325630
7-(1-methylindazol-5-yl)-2-azaspiro[3.5]nonane-2-carbaldehyde
CID 169002472

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one (CID 170638497) is 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one is CSNC1CCN(C(=O)C(C)(C)C)CC1COC1CCC(c2ccc3c(cnn3C)c2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one?
The InChIKey is QBOVEVXTSIOCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2S/c1-26(2,3)25(31)30-13-12-23(28-33-5)21(16-30)17-32-22-9-6-18(7-10-22)19-8-11-24-20(14-19)15-27-29(24)4/h8,11,14-15,18,21-23,28H,6-7,9-10,12-13,16-17H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one has a molecular weight of 472.70 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 170638497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).