potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate

C27H30F3KN4O3S2 — CID 23672362

IUPACpotassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
SMILESCc1cc(CC(=O)[O-])nn1CC(=O)N1CCC(c2csc(-c3cc(SC(F)(F)F)cc(C(C)(C)C)c3)n2)CC1.[K+]
InChIInChI=1S/C27H31F3N4O3S2.K/c1-16-9-20(13-24(36)37)32-34(16)14-23(35)33-7-5-17(6-8-33)22-15-38-25(31-22)18-10-19(26(2,3)4)12-21(11-18)39-27(28,29)30;/h9-12,15,17H,5-8,13-14H2,1-4H3,(H,36,37);/q;+1/p-1
InChIKeyQKZKUOQSMHLYCV-UHFFFAOYSA-M
MW618.79 g/mol
LogP1.93
Rot. Bonds7

About potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate

potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate (PubChem CID 23672362) has the molecular formula C27H30F3KN4O3S2 and a molecular weight of 618.79 g/mol. Its IUPAC name is potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate.

Molecular Properties

Compound Namepotassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
PubChem CID23672362
Molecular FormulaC27H30F3KN4O3S2
Molecular Weight618.79 g/mol
Exact Mass618.13
IUPAC Namepotassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate
SMILESCc1cc(CC(=O)[O-])nn1CC(=O)N1CCC(c2csc(-c3cc(SC(F)(F)F)cc(C(C)(C)C)c3)n2)CC1.[K+]
InChIInChI=1S/C27H31F3N4O3S2.K/c1-16-9-20(13-24(36)37)32-34(16)14-23(35)33-7-5-17(6-8-33)22-15-38-25(31-22)18-10-19(26(2,3)4)12-21(11-18)39-27(28,29)30;/h9-12,15,17H,5-8,13-14H2,1-4H3,(H,36,37);/q;+1/p-1
InChIKeyQKZKUOQSMHLYCV-UHFFFAOYSA-M
XLogP1.93
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.79
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?
The IUPAC name of potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate (CID 23672362) is potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate.
What is the SMILES notation for potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?
The canonical SMILES for potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate is Cc1cc(CC(=O)[O-])nn1CC(=O)N1CCC(c2csc(-c3cc(SC(F)(F)F)cc(C(C)(C)C)c3)n2)CC1.[K+].
What is the InChIKey of potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?
The InChIKey is QKZKUOQSMHLYCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31F3N4O3S2.K/c1-16-9-20(13-24(36)37)32-34(16)14-23(35)33-7-5-17(6-8-33)22-15-38-25(31-22)18-10-19(26(2,3)4)12-21(11-18)39-27(28,29)30;/h9-12,15,17H,5-8,13-14H2,1-4H3,(H,36,37);/q;+1/p-1.
What are the key properties of potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate?
potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate has a molecular weight of 618.79 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[1-[2-[4-[2-[3-tert-butyl-5-(trifluoromethylsulfanyl)phenyl]-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]acetate is sourced from PubChem (CID 23672362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).