2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C29H33F3N4O6S2 — CID 162554731

About 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 162554731) has the molecular formula C29H33F3N4O6S2 and a molecular weight of 654.73 g/mol. Its IUPAC name is 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 162554731
• Molecular Formula: C29H33F3N4O6S2
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.18
• IUPAC Name: 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](CC(=O)NCc3ccc(C(C)(C)C)cc3)C2)sc1C(=O)O
• InChI: InChI=1S/C29H33F3N4O6S2/c1-18-25(26(38)39)43-27(34-18)35-13-14-36(44(40,41)23-11-9-22(10-12-23)42-29(30,31)32)21(17-35)15-24(37)33-16-19-5-7-20(8-6-19)28(2,3)4/h5-12,21H,13-17H2,1-4H3,(H,33,37)(H,38,39)/t21-/m0/s1
• InChIKey: DCDNJXWWZRXMAQ-NRFANRHFSA-N
• XLogP: 4.93
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 162554731) is 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](CC(=O)NCc3ccc(C(C)(C)C)cc3)C2)sc1C(=O)O.

What is the InChIKey of 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?

The InChIKey is DCDNJXWWZRXMAQ-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33F3N4O6S2/c1-18-25(26(38)39)43-27(34-18)35-13-14-36(44(40,41)23-11-9-22(10-12-23)42-29(30,31)32)21(17-35)15-24(37)33-16-19-5-7-20(8-6-19)28(2,3)4/h5-12,21H,13-17H2,1-4H3,(H,33,37)(H,38,39)/t21-/m0/s1.

What are the key properties of 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?

2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 654.73 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[2-[(4-tert-butylphenyl)methylamino]-2-oxoethyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 162554731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).