3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine

C21H32N4OS — CID 170638488

IUPAC3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine
SMILESCSNC1CCNCC1COC1CCC(c2ccc3c(cnn3C)c2)CC1
InChIInChI=1S/C21H32N4OS/c1-25-21-8-5-16(11-17(21)13-23-25)15-3-6-19(7-4-15)26-14-18-12-22-10-9-20(18)24-27-2/h5,8,11,13,15,18-20,22,24H,3-4,6-7,9-10,12,14H2,1-2H3
InChIKeyBAETWQPUZGOXNP-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.46
Rot. Bonds6

About 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine

3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine (PubChem CID 170638488) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine.

Molecular Properties

Compound Name3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine
PubChem CID170638488
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine
SMILESCSNC1CCNCC1COC1CCC(c2ccc3c(cnn3C)c2)CC1
InChIInChI=1S/C21H32N4OS/c1-25-21-8-5-16(11-17(21)13-23-25)15-3-6-19(7-4-15)26-14-18-12-22-10-9-20(18)24-27-2/h5,8,11,13,15,18-20,22,24H,3-4,6-7,9-10,12,14H2,1-2H3
InChIKeyBAETWQPUZGOXNP-UHFFFAOYSA-N
XLogP3.46
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.46
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

ethane;3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine
CID 170638624
N-[(3R,4S)-3-[[4-(1-methylindazol-6-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638579
2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one
CID 170638497
N-[(3R,4S)-3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
CID 176829129
tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane
CID 170638544
N-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638509
3-[[4-(1-methylpyrazolo[3,4-c]pyridin-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanyl-1-pyridin-2-ylpiperidin-4-amine
CID 170638665
1-methyl-5-(4-propan-2-ylcyclohexyl)indazole
CID 140629080
methyl (3R,4S)-4-(methanesulfonamido)-3-[[4-(1-methylindazol-5-yl)cyclohexyl]methoxy]piperidine-1-carboxylate
CID 170638731
5-(3-fluoropiperidin-4-yl)oxy-1-methylindazole
CID 139581403
5-cyclopropyloxy-1-methylindazole
CID 130057460
1-methyl-3-(4-propan-2-ylcyclohexyl)indazole;1-methyl-5-(4-propan-2-ylcyclohexyl)indazole
CID 177327977

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine?
The IUPAC name of 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine (CID 170638488) is 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine.
What is the SMILES notation for 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine?
The canonical SMILES for 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine is CSNC1CCNCC1COC1CCC(c2ccc3c(cnn3C)c2)CC1.
What is the InChIKey of 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine?
The InChIKey is BAETWQPUZGOXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-25-21-8-5-16(11-17(21)13-23-25)15-3-6-19(7-4-15)26-14-18-12-22-10-9-20(18)24-27-2/h5,8,11,13,15,18-20,22,24H,3-4,6-7,9-10,12,14H2,1-2H3.
What are the key properties of 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine?
3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine has a molecular weight of 388.58 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine is sourced from PubChem (CID 170638488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).