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1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C29H34ClN5O3S — CID 159858887

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C29H34ClN5O3S/c1-3-21-5-4-10-35(21)17-25-28(20-7-6-18(2)22(30)13-20)33-27(39-25)14-24(36)23-15-32-26(16-31-23)34-11-8-19(9-12-34)29(37)38/h6-7,13,15-16,19,21H,3-5,8-12,14,17H2,1-2H3,(H,37,38)/t21-/m1/s1
InChIKeyJUQAPGFXSBIRJQ-OAQYLSRUSA-N
MW568.14 g/mol
LogP5.66
Rot. Bonds9

About 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 159858887) has the molecular formula C29H34ClN5O3S and a molecular weight of 568.14 g/mol. Its IUPAC name is 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID159858887
Molecular FormulaC29H34ClN5O3S
Molecular Weight568.14 g/mol
Exact Mass567.21
IUPAC Name1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C29H34ClN5O3S/c1-3-21-5-4-10-35(21)17-25-28(20-7-6-18(2)22(30)13-20)33-27(39-25)14-24(36)23-15-32-26(16-31-23)34-11-8-19(9-12-34)29(37)38/h6-7,13,15-16,19,21H,3-5,8-12,14,17H2,1-2H3,(H,37,38)/t21-/m1/s1
InChIKeyJUQAPGFXSBIRJQ-OAQYLSRUSA-N
XLogP5.66
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.14
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 159858887) is 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC[C@@H]1CCCN1Cc1sc(CC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is JUQAPGFXSBIRJQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34ClN5O3S/c1-3-21-5-4-10-35(21)17-25-28(20-7-6-18(2)22(30)13-20)33-27(39-25)14-24(36)23-15-32-26(16-31-23)34-11-8-19(9-12-34)29(37)38/h6-7,13,15-16,19,21H,3-5,8-12,14,17H2,1-2H3,(H,37,38)/t21-/m1/s1.
What are the key properties of 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 568.14 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(3-chloro-4-methylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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