4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C26H28F3N5O6S2 — CID 25056063

IUPAC4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C26H28F3N5O6S2/c1-3-4-18-6-5-17(13-30-18)14-31-23(35)21-15-33(25-32-16(2)22(41-25)24(36)37)11-12-34(21)42(38,39)20-9-7-19(8-10-20)40-26(27,28)29/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,31,35)(H,36,37)/t21-/m1/s1
InChIKeyOEKPLQUIIPUKKS-OAQYLSRUSA-N
MW627.67 g/mol
LogP3.59
Rot. Bonds10

About 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25056063) has the molecular formula C26H28F3N5O6S2 and a molecular weight of 627.67 g/mol. Its IUPAC name is 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID25056063
Molecular FormulaC26H28F3N5O6S2
Molecular Weight627.67 g/mol
Exact Mass627.14
IUPAC Name4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C26H28F3N5O6S2/c1-3-4-18-6-5-17(13-30-18)14-31-23(35)21-15-33(25-32-16(2)22(41-25)24(36)37)11-12-34(21)42(38,39)20-9-7-19(8-10-20)40-26(27,28)29/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,31,35)(H,36,37)/t21-/m1/s1
InChIKeyOEKPLQUIIPUKKS-OAQYLSRUSA-N
XLogP3.59
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.67
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 25056063) is 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is CCCc1ccc(CNC(=O)[C@H]2CN(c3nc(C)c(C(=O)O)s3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is OEKPLQUIIPUKKS-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28F3N5O6S2/c1-3-4-18-6-5-17(13-30-18)14-31-23(35)21-15-33(25-32-16(2)22(41-25)24(36)37)11-12-34(21)42(38,39)20-9-7-19(8-10-20)40-26(27,28)29/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,31,35)(H,36,37)/t21-/m1/s1.
What are the key properties of 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 627.67 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3R)-3-[(6-propyl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25056063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).