5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole

C18H25N3O5S2 — CID 92595001

IUPAC5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole
SMILESCOc1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)c(OC)c1OC
InChIInChI=1S/C18H25N3O5S2/c1-24-14-8-7-13(16(25-2)17(14)26-3)11-21-9-5-6-12(10-21)15-18(27-20-19-15)28(4,22)23/h7-8,12H,5-6,9-11H2,1-4H3/t12-/m0/s1
InChIKeyIGQWIPWLDSQQIR-LBPRGKRZSA-N
MW427.55 g/mol
LogP2.35
Rot. Bonds7

About 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole

5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole (PubChem CID 92595001) has the molecular formula C18H25N3O5S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole.

Molecular Properties

Compound Name5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole
PubChem CID92595001
Molecular FormulaC18H25N3O5S2
Molecular Weight427.55 g/mol
Exact Mass427.12
IUPAC Name5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole
SMILESCOc1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)c(OC)c1OC
InChIInChI=1S/C18H25N3O5S2/c1-24-14-8-7-13(16(25-2)17(14)26-3)11-21-9-5-6-12(10-21)15-18(27-20-19-15)28(4,22)23/h7-8,12H,5-6,9-11H2,1-4H3/t12-/m0/s1
InChIKeyIGQWIPWLDSQQIR-LBPRGKRZSA-N
XLogP2.35
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methoxy-5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 92597550
2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 92594217
2-[[3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 110237125
2-(2,5-dimethoxyphenyl)-1-[3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]ethanone
CID 110237171
4-[(3R)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]-5-methylsulfonylthiadiazole
CID 92606840
[5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate
CID 95856182
2-piperidin-1-yl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136735481
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
(3S)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-3-methylpiperidine
CID 26458149
[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]piperidin-4-yl]methanol
CID 45246759
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830
piperidin-1-yl-[1-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]methanone
CID 45166683

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole?
The IUPAC name of 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole (CID 92595001) is 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole.
What is the SMILES notation for 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole?
The canonical SMILES for 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole is COc1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)c(OC)c1OC.
What is the InChIKey of 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole?
The InChIKey is IGQWIPWLDSQQIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N3O5S2/c1-24-14-8-7-13(16(25-2)17(14)26-3)11-21-9-5-6-12(10-21)15-18(27-20-19-15)28(4,22)23/h7-8,12H,5-6,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole?
5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole has a molecular weight of 427.55 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole is sourced from PubChem (CID 92595001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).