ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate

C20H23FN2O3S2 — CID 42594730

IUPACethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2csc(SC)n2)C1
InChIInChI=1S/C20H23FN2O3S2/c1-3-26-18(25)20(11-14-7-4-5-8-15(14)21)9-6-10-23(13-20)17(24)16-12-28-19(22-16)27-2/h4-5,7-8,12H,3,6,9-11,13H2,1-2H3/t20-/m0/s1
InChIKeyYBLUGPGOCUIZCH-FQEVSTJZSA-N
MW422.55 g/mol
LogP4.03
Rot. Bonds6

About ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate

ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate (PubChem CID 42594730) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
PubChem CID42594730
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Nameethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2csc(SC)n2)C1
InChIInChI=1S/C20H23FN2O3S2/c1-3-26-18(25)20(11-14-7-4-5-8-15(14)21)9-6-10-23(13-20)17(24)16-12-28-19(22-16)27-2/h4-5,7-8,12H,3,6,9-11,13H2,1-2H3/t20-/m0/s1
InChIKeyYBLUGPGOCUIZCH-FQEVSTJZSA-N
XLogP4.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate
CID 42594729
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 25381757
ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methylimidazo[1,2-a]pyrimidine-3-carbonyl)piperidine-3-carboxylate
CID 45209639
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 42466063
ethyl (3R)-1-but-3-enoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 25365354
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(3-methoxypropanoyl)piperidine-3-carboxylate
CID 42346729
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-imidazol-1-ylacetyl)piperidine-3-carboxylate
CID 42095294
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]piperidine-3-carboxylate
CID 25384143
ethyl (3R)-1-[(2-fluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42564543
ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 45203487
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
CID 45216972
ethyl 3-[(2-fluorophenyl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)butanoyl]piperidine-3-carboxylate
CID 45202817

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate (CID 42594730) is ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2F)CCCN(C(=O)c2csc(SC)n2)C1.
What is the InChIKey of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate?
The InChIKey is YBLUGPGOCUIZCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-3-26-18(25)20(11-14-7-4-5-8-15(14)21)9-6-10-23(13-20)17(24)16-12-28-19(22-16)27-2/h4-5,7-8,12H,3,6,9-11,13H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42594730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).