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

C24H24ClFN4O3S — CID 15949176

IUPACethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2Cl)CC1
InChIInChI=1S/C24H24ClFN4O3S/c1-3-33-23(32)15-6-8-30(9-7-15)21-18(25)11-17(12-27-21)22(31)29-24-28-20(13-34-24)16-4-5-19(26)14(2)10-16/h4-5,10-13,15H,3,6-9H2,1-2H3,(H,28,29,31)
InChIKeyCNNRNDDRQSVACZ-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.34
Rot. Bonds6

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

ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 15949176) has the molecular formula C24H24ClFN4O3S and a molecular weight of 503.00 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID15949176
Molecular FormulaC24H24ClFN4O3S
Molecular Weight503.00 g/mol
Exact Mass502.12
IUPAC Nameethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2Cl)CC1
InChIInChI=1S/C24H24ClFN4O3S/c1-3-33-23(32)15-6-8-30(9-7-15)21-18(25)11-17(12-27-21)22(31)29-24-28-20(13-34-24)16-4-5-19(26)14(2)10-16/h4-5,10-13,15H,3,6-9H2,1-2H3,(H,28,29,31)
InChIKeyCNNRNDDRQSVACZ-UHFFFAOYSA-N
XLogP5.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.34
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-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (CID 15949176) is ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(C)c4)cs3)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is CNNRNDDRQSVACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3S/c1-3-33-23(32)15-6-8-30(9-7-15)21-18(25)11-17(12-27-21)22(31)29-24-28-20(13-34-24)16-4-5-19(26)14(2)10-16/h4-5,10-13,15H,3,6-9H2,1-2H3,(H,28,29,31).
What are the key properties of ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[3-chloro-5-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 503.00 g/mol, XLogP of 5.34, 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-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 15949176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).