1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H33F3N6O5S — CID 118641287

IUPAC1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCOC(C)(C)C2)cc1C(F)(F)F
InChIInChI=1S/C29H33F3N6O5S/c1-28(2)16-37(10-11-43-28)15-22-24(18-4-5-21(42-3)19(12-18)29(30,31)32)35-27(44-22)36-25(39)20-13-34-23(14-33-20)38-8-6-17(7-9-38)26(40)41/h4-5,12-14,17H,6-11,15-16H2,1-3H3,(H,40,41)(H,35,36,39)
InChIKeyCWCKFJRHZGCAFB-UHFFFAOYSA-N
MW634.68 g/mol
LogP4.79
Rot. Bonds8

About 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118641287) has the molecular formula C29H33F3N6O5S and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118641287
Molecular FormulaC29H33F3N6O5S
Molecular Weight634.68 g/mol
Exact Mass634.22
IUPAC Name1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCOC(C)(C)C2)cc1C(F)(F)F
InChIInChI=1S/C29H33F3N6O5S/c1-28(2)16-37(10-11-43-28)15-22-24(18-4-5-21(42-3)19(12-18)29(30,31)32)35-27(44-22)36-25(39)20-13-34-23(14-33-20)38-8-6-17(7-9-38)26(40)41/h4-5,12-14,17H,6-11,15-16H2,1-3H3,(H,40,41)(H,35,36,39)
InChIKeyCWCKFJRHZGCAFB-UHFFFAOYSA-N
XLogP4.79
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.68
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118641287) is 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCOC(C)(C)C2)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CWCKFJRHZGCAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O5S/c1-28(2)16-37(10-11-43-28)15-22-24(18-4-5-21(42-3)19(12-18)29(30,31)32)35-27(44-22)36-25(39)20-13-34-23(14-33-20)38-8-6-17(7-9-38)26(40)41/h4-5,12-14,17H,6-11,15-16H2,1-3H3,(H,40,41)(H,35,36,39).
What are the key properties of 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 634.68 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[(2,2-dimethylmorpholin-4-yl)methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118641287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).