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

C29H33F3N6O5S — CID 118641348

IUPAC1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H](OC)C2)ccc1C(F)(F)F
InChIInChI=1S/C29H33F3N6O5S/c1-42-19-4-3-9-37(15-19)16-23-25(18-5-6-20(29(30,31)32)22(12-18)43-2)35-28(44-23)36-26(39)21-13-34-24(14-33-21)38-10-7-17(8-11-38)27(40)41/h5-6,12-14,17,19H,3-4,7-11,15-16H2,1-2H3,(H,40,41)(H,35,36,39)/t19-/m0/s1
InChIKeyJQESOJMAFRYUMM-IBGZPJMESA-N
MW634.68 g/mol
LogP4.79
Rot. Bonds9

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

1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118641348) has the molecular formula C29H33F3N6O5S and a molecular weight of 634.68 g/mol. Its IUPAC name is 1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID118641348
Molecular FormulaC29H33F3N6O5S
Molecular Weight634.68 g/mol
Exact Mass634.22
IUPAC Name1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H](OC)C2)ccc1C(F)(F)F
InChIInChI=1S/C29H33F3N6O5S/c1-42-19-4-3-9-37(15-19)16-23-25(18-5-6-20(29(30,31)32)22(12-18)43-2)35-28(44-23)36-26(39)21-13-34-24(14-33-21)38-10-7-17(8-11-38)27(40)41/h5-6,12-14,17,19H,3-4,7-11,15-16H2,1-2H3,(H,40,41)(H,35,36,39)/t19-/m0/s1
InChIKeyJQESOJMAFRYUMM-IBGZPJMESA-N
XLogP4.79
TPSA130.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
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-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(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-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118641348) is 1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H](OC)C2)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is JQESOJMAFRYUMM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H33F3N6O5S/c1-42-19-4-3-9-37(15-19)16-23-25(18-5-6-20(29(30,31)32)22(12-18)43-2)35-28(44-23)36-26(39)21-13-34-24(14-33-21)38-10-7-17(8-11-38)27(40)41/h5-6,12-14,17,19H,3-4,7-11,15-16H2,1-2H3,(H,40,41)(H,35,36,39)/t19-/m0/s1.
What are the key properties of 1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(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, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-[3-methoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118641348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).