ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

C23H22ClFN4O3S — CID 15949178

IUPACethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2Cl)CC1
InChIInChI=1S/C23H22ClFN4O3S/c1-2-32-22(31)15-7-9-29(10-8-15)20-18(24)11-16(12-26-20)21(30)28-23-27-19(13-33-23)14-3-5-17(25)6-4-14/h3-6,11-13,15H,2,7-10H2,1H3,(H,27,28,30)
InChIKeySFKAITWUPWPEDR-UHFFFAOYSA-N
MW488.97 g/mol
LogP5.03
Rot. Bonds6

About ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 15949178) has the molecular formula C23H22ClFN4O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID15949178
Molecular FormulaC23H22ClFN4O3S
Molecular Weight488.97 g/mol
Exact Mass488.11
IUPAC Nameethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2Cl)CC1
InChIInChI=1S/C23H22ClFN4O3S/c1-2-32-22(31)15-7-9-29(10-8-15)20-18(24)11-16(12-26-20)21(30)28-23-27-19(13-33-23)14-3-5-17(25)6-4-14/h3-6,11-13,15H,2,7-10H2,1H3,(H,27,28,30)
InChIKeySFKAITWUPWPEDR-UHFFFAOYSA-N
XLogP5.03
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (CID 15949178) is ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is SFKAITWUPWPEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S/c1-2-32-22(31)15-7-9-29(10-8-15)20-18(24)11-16(12-26-20)21(30)28-23-27-19(13-33-23)14-3-5-17(25)6-4-14/h3-6,11-13,15H,2,7-10H2,1H3,(H,27,28,30).
What are the key properties of ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 488.97 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-chloro-5-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 15949178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).