[5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate

C16H21N3O5S2 — CID 95856182

IUPAC[5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)o1
InChIInChI=1S/C16H21N3O5S2/c1-11(20)23-10-14-6-5-13(24-14)9-19-7-3-4-12(8-19)15-16(25-18-17-15)26(2,21)22/h5-6,12H,3-4,7-10H2,1-2H3/t12-/m0/s1
InChIKeyAGDZOQMXJFERGA-LBPRGKRZSA-N
MW399.49 g/mol
LogP1.98
Rot. Bonds6

About [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 95856182) has the molecular formula C16H21N3O5S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID95856182
Molecular FormulaC16H21N3O5S2
Molecular Weight399.49 g/mol
Exact Mass399.09
IUPAC Name[5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)o1
InChIInChI=1S/C16H21N3O5S2/c1-11(20)23-10-14-6-5-13(24-14)9-19-7-3-4-12(8-19)15-16(25-18-17-15)26(2,21)22/h5-6,12H,3-4,7-10H2,1-2H3/t12-/m0/s1
InChIKeyAGDZOQMXJFERGA-LBPRGKRZSA-N
XLogP1.98
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 110237125
2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 92594217
5-methylsulfonyl-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]thiadiazole
CID 110237132
2-methoxy-5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 92597550
5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole
CID 92595001
4-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-5-methylsulfonylthiadiazole
CID 110237156
4-[(3R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-5-methylsulfonylthiadiazole
CID 92606708
4-[(3R)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]-5-methylsulfonylthiadiazole
CID 92606840
6-methyl-2-[3-(5-methylsulfonylthiadiazol-4-yl)piperidine-1-carbonyl]chromen-4-one
CID 110237178
2-(2,5-dimethoxyphenyl)-1-[3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]ethanone
CID 110237171
[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3853223
[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23939797

Frequently Asked Questions

What is the IUPAC name of [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate (CID 95856182) is [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)o1.
What is the InChIKey of [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is AGDZOQMXJFERGA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O5S2/c1-11(20)23-10-14-6-5-13(24-14)9-19-7-3-4-12(8-19)15-16(25-18-17-15)26(2,21)22/h5-6,12H,3-4,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 399.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 95856182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).