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

C25H27F3N6O3S — CID 118619617

IUPACethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N(C)C)c(C(F)(F)F)c4)cs3)cn2)CC1
InChIInChI=1S/C25H27F3N6O3S/c1-4-37-23(36)15-7-9-34(10-8-15)21-13-29-18(12-30-21)22(35)32-24-31-19(14-38-24)16-5-6-20(33(2)3)17(11-16)25(26,27)28/h5-6,11-15H,4,7-10H2,1-3H3,(H,31,32,35)
InChIKeyVEHIXZSCIVCOKG-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.72
Rot. Bonds7

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

ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619617) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID118619617
Molecular FormulaC25H27F3N6O3S
Molecular Weight548.59 g/mol
Exact Mass548.18
IUPAC Nameethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N(C)C)c(C(F)(F)F)c4)cs3)cn2)CC1
InChIInChI=1S/C25H27F3N6O3S/c1-4-37-23(36)15-7-9-34(10-8-15)21-13-29-18(12-30-21)22(35)32-24-31-19(14-38-24)16-5-6-20(33(2)3)17(11-16)25(26,27)28/h5-6,11-15H,4,7-10H2,1-3H3,(H,31,32,35)
InChIKeyVEHIXZSCIVCOKG-UHFFFAOYSA-N
XLogP4.72
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619617) is ethyl 1-[5-[[4-[4-(dimethylamino)-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-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N(C)C)c(C(F)(F)F)c4)cs3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is VEHIXZSCIVCOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-4-37-23(36)15-7-9-34(10-8-15)21-13-29-18(12-30-21)22(35)32-24-31-19(14-38-24)16-5-6-20(33(2)3)17(11-16)25(26,27)28/h5-6,11-15H,4,7-10H2,1-3H3,(H,31,32,35).
What are the key properties of ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 548.59 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).