[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone

C21H28FN3O4S2 — CID 51728293

IUPAC[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
SMILESO=C([C@H]1CSCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1
InChIInChI=1S/C21H28FN3O4S2/c22-17-6-8-18(9-7-17)31(28,29)24-12-4-5-16(13-24)20(26)25-15-30-14-19(25)21(27)23-10-2-1-3-11-23/h6-9,16,19H,1-5,10-15H2/t16-,19+/m0/s1
InChIKeyKODIZXFSSQSWDR-QFBILLFUSA-N
MW469.60 g/mol
LogP2.14
Rot. Bonds4

About [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone

[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone (PubChem CID 51728293) has the molecular formula C21H28FN3O4S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
PubChem CID51728293
Molecular FormulaC21H28FN3O4S2
Molecular Weight469.60 g/mol
Exact Mass469.15
IUPAC Name[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
SMILESO=C([C@H]1CSCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1
InChIInChI=1S/C21H28FN3O4S2/c22-17-6-8-18(9-7-17)31(28,29)24-12-4-5-16(13-24)20(26)25-15-30-14-19(25)21(27)23-10-2-1-3-11-23/h6-9,16,19H,1-5,10-15H2/t16-,19+/m0/s1
InChIKeyKODIZXFSSQSWDR-QFBILLFUSA-N
XLogP2.14
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 32847814
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
cyclohexyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 18226686
(3S)-N-cycloheptyl-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9268767

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone (CID 51728293) is [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone is O=C([C@H]1CSCN1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone?
The InChIKey is KODIZXFSSQSWDR-QFBILLFUSA-N. The full InChI is InChI=1S/C21H28FN3O4S2/c22-17-6-8-18(9-7-17)31(28,29)24-12-4-5-16(13-24)20(26)25-15-30-14-19(25)21(27)23-10-2-1-3-11-23/h6-9,16,19H,1-5,10-15H2/t16-,19+/m0/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone?
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone has a molecular weight of 469.60 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(4S)-4-(piperidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 51728293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).