2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole

C14H20N4O2S2 — CID 124942284

IUPAC2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(Cc2nccs2)C1
InChIInChI=1S/C14H20N4O2S2/c1-22(19,20)13-8-16-17-12(13)7-11-3-2-5-18(9-11)10-14-15-4-6-21-14/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyATPXPUOFBSZIDG-NSHDSACASA-N
MW340.47 g/mol
LogP1.72
Rot. Bonds5

About 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole

2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 124942284) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID124942284
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(Cc2nccs2)C1
InChIInChI=1S/C14H20N4O2S2/c1-22(19,20)13-8-16-17-12(13)7-11-3-2-5-18(9-11)10-14-15-4-6-21-14/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyATPXPUOFBSZIDG-NSHDSACASA-N
XLogP1.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)piperidine
CID 125007759
(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]-1-(thiophen-3-ylmethyl)piperidine
CID 124986594
2-[[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyrazine
CID 125017567
(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124945183
4-[[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 124981670
2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]pyridine
CID 124973199
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124980427
(3R)-1-[(1-methylpyrrol-2-yl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 125022959
1-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 110106730
3-[[2-[[3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 110149747
4-[(3R)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]pyrimidine
CID 125021083
(3S)-N,N-dimethyl-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine-1-sulfonamide
CID 124976343

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole (CID 124942284) is 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole is CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(Cc2nccs2)C1.
What is the InChIKey of 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is ATPXPUOFBSZIDG-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-22(19,20)13-8-16-17-12(13)7-11-3-2-5-18(9-11)10-14-15-4-6-21-14/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole?
2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 340.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 124942284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).