ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C23H21ClF3N5O3S — CID 118619664

IUPACethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)cs3)cn2)CC1
InChIInChI=1S/C23H21ClF3N5O3S/c1-2-35-21(34)13-5-7-32(8-6-13)19-11-28-17(10-29-19)20(33)31-22-30-18(12-36-22)14-3-4-16(24)15(9-14)23(25,26)27/h3-4,9-13H,2,5-8H2,1H3,(H,30,31,33)
InChIKeyZIGVACZJNCCSNR-UHFFFAOYSA-N
MW539.97 g/mol
LogP5.30
Rot. Bonds6

About ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619664) has the molecular formula C23H21ClF3N5O3S and a molecular weight of 539.97 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID118619664
Molecular FormulaC23H21ClF3N5O3S
Molecular Weight539.97 g/mol
Exact Mass539.10
IUPAC Nameethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)cs3)cn2)CC1
InChIInChI=1S/C23H21ClF3N5O3S/c1-2-35-21(34)13-5-7-32(8-6-13)19-11-28-17(10-29-19)20(33)31-22-30-18(12-36-22)14-3-4-16(24)15(9-14)23(25,26)27/h3-4,9-13H,2,5-8H2,1H3,(H,30,31,33)
InChIKeyZIGVACZJNCCSNR-UHFFFAOYSA-N
XLogP5.30
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619664) is ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)cs3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is ZIGVACZJNCCSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O3S/c1-2-35-21(34)13-5-7-32(8-6-13)19-11-28-17(10-29-19)20(33)31-22-30-18(12-36-22)14-3-4-16(24)15(9-14)23(25,26)27/h3-4,9-13H,2,5-8H2,1H3,(H,30,31,33).
What are the key properties of ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 539.97 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).