5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine

C22H33N5O2S2 — CID 59178957

IUPAC5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine
SMILESCCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(N(C)C)ns4)CC3)CC2)cc1
InChIInChI=1S/C22H33N5O2S2/c1-4-31(28,29)20-7-5-19(6-8-20)26-13-9-17(10-14-26)18-11-15-27(16-12-18)22-23-21(24-30-22)25(2)3/h5-8,17-18H,4,9-16H2,1-3H3
InChIKeyIUXLUNZXAXMDJU-UHFFFAOYSA-N
MW463.67 g/mol
LogP3.53
Rot. Bonds6

About 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine

5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine (PubChem CID 59178957) has the molecular formula C22H33N5O2S2 and a molecular weight of 463.67 g/mol. Its IUPAC name is 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine.

Molecular Properties

Compound Name5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine
PubChem CID59178957
Molecular FormulaC22H33N5O2S2
Molecular Weight463.67 g/mol
Exact Mass463.21
IUPAC Name5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine
SMILESCCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(N(C)C)ns4)CC3)CC2)cc1
InChIInChI=1S/C22H33N5O2S2/c1-4-31(28,29)20-7-5-19(6-8-20)26-13-9-17(10-14-26)18-11-15-27(16-12-18)22-23-21(24-30-22)25(2)3/h5-8,17-18H,4,9-16H2,1-3H3
InChIKeyIUXLUNZXAXMDJU-UHFFFAOYSA-N
XLogP3.53
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine?
The IUPAC name of 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine (CID 59178957) is 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine.
What is the SMILES notation for 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine?
The canonical SMILES for 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine is CCS(=O)(=O)c1ccc(N2CCC(C3CCN(c4nc(N(C)C)ns4)CC3)CC2)cc1.
What is the InChIKey of 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine?
The InChIKey is IUXLUNZXAXMDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S2/c1-4-31(28,29)20-7-5-19(6-8-20)26-13-9-17(10-14-26)18-11-15-27(16-12-18)22-23-21(24-30-22)25(2)3/h5-8,17-18H,4,9-16H2,1-3H3.
What are the key properties of 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine?
5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine has a molecular weight of 463.67 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine is sourced from PubChem (CID 59178957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).