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

C23H21ClF2N4O3S — CID 15949082

IUPACethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2Cl)CC1
InChIInChI=1S/C23H21ClF2N4O3S/c1-2-33-22(32)13-5-7-30(8-6-13)20-16(24)9-15(11-27-20)21(31)29-23-28-19(12-34-23)14-3-4-17(25)18(26)10-14/h3-4,9-13H,2,5-8H2,1H3,(H,28,29,31)
InChIKeyGSVDRPQCQGLVAF-UHFFFAOYSA-N
MW506.96 g/mol
LogP5.17
Rot. Bonds6

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

ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 15949082) has the molecular formula C23H21ClF2N4O3S and a molecular weight of 506.96 g/mol. Its IUPAC name is ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID15949082
Molecular FormulaC23H21ClF2N4O3S
Molecular Weight506.96 g/mol
Exact Mass506.10
IUPAC Nameethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2Cl)CC1
InChIInChI=1S/C23H21ClF2N4O3S/c1-2-33-22(32)13-5-7-30(8-6-13)20-16(24)9-15(11-27-20)21(31)29-23-28-19(12-34-23)14-3-4-17(25)18(26)10-14/h3-4,9-13H,2,5-8H2,1H3,(H,28,29,31)
InChIKeyGSVDRPQCQGLVAF-UHFFFAOYSA-N
XLogP5.17
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 55.17
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-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate (CID 15949082) is ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is GSVDRPQCQGLVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3S/c1-2-33-22(32)13-5-7-30(8-6-13)20-16(24)9-15(11-27-20)21(31)29-23-28-19(12-34-23)14-3-4-17(25)18(26)10-14/h3-4,9-13H,2,5-8H2,1H3,(H,28,29,31).
What are the key properties of ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[3-chloro-5-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 506.96 g/mol, XLogP of 5.17, 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-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 15949082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).