ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate

C20H23FN2O3S2 — CID 112778342

IUPACethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C20H23FN2O3S2/c1-3-26-19(25)15-8-10-23(11-9-15)18(24)13(2)28-20-22-17(12-27-20)14-4-6-16(21)7-5-14/h4-7,12-13,15H,3,8-11H2,1-2H3
InChIKeyGQLKKEYHMMWZAX-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.23
Rot. Bonds6

About ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate

ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate (PubChem CID 112778342) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
PubChem CID112778342
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Nameethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)Sc2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C20H23FN2O3S2/c1-3-26-19(25)15-8-10-23(11-9-15)18(24)13(2)28-20-22-17(12-27-20)14-4-6-16(21)7-5-14/h4-7,12-13,15H,3,8-11H2,1-2H3
InChIKeyGQLKKEYHMMWZAX-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 112778360
ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 46639726
(3R)-1-[(2R)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-3-carboxamide
CID 30267330
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)propan-1-one
CID 112810704
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 29459076
ethyl 1-[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 43032123
N-cyclohexyl-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778344
ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 42893857
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
ethyl 1-[2-[3-(4-fluorophenyl)propanoyloxy]propanoyl]piperidine-4-carboxylate
CID 55380370
ethyl 1-[2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 55322902
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate (CID 112778342) is ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)Sc2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
The InChIKey is GQLKKEYHMMWZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-3-26-19(25)15-8-10-23(11-9-15)18(24)13(2)28-20-22-17(12-27-20)14-4-6-16(21)7-5-14/h4-7,12-13,15H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 112778342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).