4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid

C19H28N2O5S2 — CID 89388599

IUPAC4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
SMILESCc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)S)CC2)CC1
InChIInChI=1S/C19H28N2O5S2/c1-13-17(7-8-18(20-13)28(2,23)24)26-15-5-3-14(4-6-15)25-16-9-11-21(12-10-16)19(22)27/h7-8,14-16H,3-6,9-12H2,1-2H3,(H,22,27)
InChIKeyFLTWHMOEMBMWIJ-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.01
Rot. Bonds5

About 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid

4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid (PubChem CID 89388599) has the molecular formula C19H28N2O5S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
PubChem CID89388599
Molecular FormulaC19H28N2O5S2
Molecular Weight428.58 g/mol
Exact Mass428.14
IUPAC Name4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid
SMILESCc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)S)CC2)CC1
InChIInChI=1S/C19H28N2O5S2/c1-13-17(7-8-18(20-13)28(2,23)24)26-15-5-3-14(4-6-15)25-16-9-11-21(12-10-16)19(22)27/h7-8,14-16H,3-6,9-12H2,1-2H3,(H,22,27)
InChIKeyFLTWHMOEMBMWIJ-UHFFFAOYSA-N
XLogP3.01
TPSA85.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-methyl-3-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxy-6-methylsulfonylpyridine
CID 71224932
1,1,3-trifluoropropan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449911
tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71523611
propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 53492466
(1-ethylcyclopropyl) 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 118711776
4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224944
tert-butyl 4-[5-[(2-methyl-6-methylsulfonyl-3-pyridinyl)carbamoyl]pyrazin-2-yl]oxypiperidine-1-carboxylate
CID 68604832
butyl 4-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46700959
N'-hydroxy-4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboximidamide
CID 89388683
1,3-difluoropropan-2-yl 4-[4-(5-methylsulfonylpyrazin-2-yl)oxycyclohexyl]oxypiperidine-1-carboxylate
CID 53491780
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
4-[6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]-5-propoxypyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141148279

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid?
The IUPAC name of 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid (CID 89388599) is 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid.
What is the SMILES notation for 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid?
The canonical SMILES for 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid is Cc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)S)CC2)CC1.
What is the InChIKey of 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid?
The InChIKey is FLTWHMOEMBMWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S2/c1-13-17(7-8-18(20-13)28(2,23)24)26-15-5-3-14(4-6-15)25-16-9-11-21(12-10-16)19(22)27/h7-8,14-16H,3-6,9-12H2,1-2H3,(H,22,27).
What are the key properties of 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid?
4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid has a molecular weight of 428.58 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carbothioic S-acid is sourced from PubChem (CID 89388599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).