2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol

C16H21N3O4S2 — CID 92594217

IUPAC2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)ccc1O
InChIInChI=1S/C16H21N3O4S2/c1-23-14-8-11(5-6-13(14)20)9-19-7-3-4-12(10-19)15-16(24-18-17-15)25(2,21)22/h5-6,8,12,20H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyYVUBANUZDFMLAO-LBPRGKRZSA-N
MW383.50 g/mol
LogP2.04
Rot. Bonds5

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

2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol (PubChem CID 92594217) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
PubChem CID92594217
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)ccc1O
InChIInChI=1S/C16H21N3O4S2/c1-23-14-8-11(5-6-13(14)20)9-19-7-3-4-12(10-19)15-16(24-18-17-15)25(2,21)22/h5-6,8,12,20H,3-4,7,9-10H2,1-2H3/t12-/m0/s1
InChIKeyYVUBANUZDFMLAO-LBPRGKRZSA-N
XLogP2.04
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 92597550
2-[[3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol
CID 110237125
5-methylsulfonyl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]thiadiazole
CID 92595001
2-(2,5-dimethoxyphenyl)-1-[3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]ethanone
CID 110237171
5-methylsulfonyl-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]thiadiazole
CID 110237132
[5-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]furan-2-yl]methyl acetate
CID 95856182
2-methoxy-4-[[(3R)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
CID 125179004
4-[(3R)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]-5-methylsulfonylthiadiazole
CID 92606840
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625
(3R)-N,N-diethyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 40501214
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol (CID 92594217) is 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol is COc1cc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)ccc1O.
What is the InChIKey of 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is YVUBANUZDFMLAO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-23-14-8-11(5-6-13(14)20)9-19-7-3-4-12(10-19)15-16(24-18-17-15)25(2,21)22/h5-6,8,12,20H,3-4,7,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol?
2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 383.50 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[(3S)-3-(5-methylsulfonylthiadiazol-4-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 92594217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).