1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C28H34N6O4S — CID 126550167

IUPAC1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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]2C)ccc1C
InChIInChI=1S/C28H34N6O4S/c1-17-6-7-20(13-22(17)38-3)25-23(16-34-10-4-5-18(34)2)39-28(31-25)32-26(35)21-14-30-24(15-29-21)33-11-8-19(9-12-33)27(36)37/h6-7,13-15,18-19H,4-5,8-12,16H2,1-3H3,(H,36,37)(H,31,32,35)/t18-/m1/s1
InChIKeyKDWMWYGHJMWERW-GOSISDBHSA-N
MW550.69 g/mol
LogP4.45
Rot. Bonds8

About 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 126550167) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID126550167
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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]2C)ccc1C
InChIInChI=1S/C28H34N6O4S/c1-17-6-7-20(13-22(17)38-3)25-23(16-34-10-4-5-18(34)2)39-28(31-25)32-26(35)21-14-30-24(15-29-21)33-11-8-19(9-12-33)27(36)37/h6-7,13-15,18-19H,4-5,8-12,16H2,1-3H3,(H,36,37)(H,31,32,35)/t18-/m1/s1
InChIKeyKDWMWYGHJMWERW-GOSISDBHSA-N
XLogP4.45
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 126550167) is 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-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]2C)ccc1C.
What is the InChIKey of 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is KDWMWYGHJMWERW-GOSISDBHSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-17-6-7-20(13-22(17)38-3)25-23(16-34-10-4-5-18(34)2)39-28(31-25)32-26(35)21-14-30-24(15-29-21)33-11-8-19(9-12-33)27(36)37/h6-7,13-15,18-19H,4-5,8-12,16H2,1-3H3,(H,36,37)(H,31,32,35)/t18-/m1/s1.
What are the key properties of 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 550.69 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126550167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).