tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

C31H37F3N4O5S2 — CID 25055799

IUPACtert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)OC(C)(C)C
InChIInChI=1S/C31H37F3N4O5S2/c1-19(2)22-9-7-21(8-10-22)17-35-27(39)25-18-37(29-36-20(3)26(44-29)28(40)43-30(4,5)6)15-16-38(25)45(41,42)24-13-11-23(12-14-24)31(32,33)34/h7-14,19,25H,15-18H2,1-6H3,(H,35,39)/t25-/m1/s1
InChIKeyITAPXZITASQAEW-RUZDIDTESA-N
MW666.79 g/mol
LogP5.74
Rot. Bonds8

About tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 25055799) has the molecular formula C31H37F3N4O5S2 and a molecular weight of 666.79 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID25055799
Molecular FormulaC31H37F3N4O5S2
Molecular Weight666.79 g/mol
Exact Mass666.22
IUPAC Nametert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)OC(C)(C)C
InChIInChI=1S/C31H37F3N4O5S2/c1-19(2)22-9-7-21(8-10-22)17-35-27(39)25-18-37(29-36-20(3)26(44-29)28(40)43-30(4,5)6)15-16-38(25)45(41,42)24-13-11-23(12-14-24)31(32,33)34/h7-14,19,25H,15-18H2,1-6H3,(H,35,39)/t25-/m1/s1
InChIKeyITAPXZITASQAEW-RUZDIDTESA-N
XLogP5.74
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 25055799) is tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)sc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ITAPXZITASQAEW-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37F3N4O5S2/c1-19(2)22-9-7-21(8-10-22)17-35-27(39)25-18-37(29-36-20(3)26(44-29)28(40)43-30(4,5)6)15-16-38(25)45(41,42)24-13-11-23(12-14-24)31(32,33)34/h7-14,19,25H,15-18H2,1-6H3,(H,35,39)/t25-/m1/s1.
What are the key properties of tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 666.79 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25055799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).