tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

C30H36F3N5O6S2 — CID 59703839

IUPACtert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)nc3)C2)sc1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36F3N5O6S2/c1-18(2)23-12-7-20(15-34-23)16-35-26(39)24-17-37(28-36-19(3)25(45-28)27(40)44-29(4,5)6)13-14-38(24)46(41,42)22-10-8-21(9-11-22)43-30(31,32)33/h7-12,15,18,24H,13-14,16-17H2,1-6H3,(H,35,39)/t24-/m1/s1
InChIKeyWXANKEBPPPLVKX-XMMPIXPASA-N
MW683.78 g/mol
LogP5.02
Rot. Bonds9

About tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate

tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 59703839) has the molecular formula C30H36F3N5O6S2 and a molecular weight of 683.78 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID59703839
Molecular FormulaC30H36F3N5O6S2
Molecular Weight683.78 g/mol
Exact Mass683.21
IUPAC Nametert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)nc3)C2)sc1C(=O)OC(C)(C)C
InChIInChI=1S/C30H36F3N5O6S2/c1-18(2)23-12-7-20(15-34-23)16-35-26(39)24-17-37(28-36-19(3)25(45-28)27(40)44-29(4,5)6)13-14-38(24)46(41,42)22-10-8-21(9-11-22)43-30(31,32)33/h7-12,15,18,24H,13-14,16-17H2,1-6H3,(H,35,39)/t24-/m1/s1
InChIKeyWXANKEBPPPLVKX-XMMPIXPASA-N
XLogP5.02
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate (CID 59703839) is tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)nc3)C2)sc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is WXANKEBPPPLVKX-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36F3N5O6S2/c1-18(2)23-12-7-20(15-34-23)16-35-26(39)24-17-37(28-36-19(3)25(45-28)27(40)44-29(4,5)6)13-14-38(24)46(41,42)22-10-8-21(9-11-22)43-30(31,32)33/h7-12,15,18,24H,13-14,16-17H2,1-6H3,(H,35,39)/t24-/m1/s1.
What are the key properties of tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate?
tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 683.78 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59703839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).