tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate

C20H24F3N3O5S2 — CID 11202952

IUPACtert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3O5S2/c1-11-16(12-6-7-14(33(5,29)30)13(10-12)20(21,22)23)32-18(25-11)26-17(28)24-9-8-15(27)31-19(2,3)4/h6-7,10H,8-9H2,1-5H3,(H2,24,25,26,28)
InChIKeyXVWYTEWAKOWERC-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate

tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate (PubChem CID 11202952) has the molecular formula C20H24F3N3O5S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate
PubChem CID11202952
Molecular FormulaC20H24F3N3O5S2
Molecular Weight507.56 g/mol
Exact Mass507.11
IUPAC Nametert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate
SMILESCc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3O5S2/c1-11-16(12-6-7-14(33(5,29)30)13(10-12)20(21,22)23)32-18(25-11)26-17(28)24-9-8-15(27)31-19(2,3)4/h6-7,10H,8-9H2,1-5H3,(H2,24,25,26,28)
InChIKeyXVWYTEWAKOWERC-UHFFFAOYSA-N
XLogP4.39
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate (CID 11202952) is tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate is Cc1nc(NC(=O)NCCC(=O)OC(C)(C)C)sc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate?
The InChIKey is XVWYTEWAKOWERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O5S2/c1-11-16(12-6-7-14(33(5,29)30)13(10-12)20(21,22)23)32-18(25-11)26-17(28)24-9-8-15(27)31-19(2,3)4/h6-7,10H,8-9H2,1-5H3,(H2,24,25,26,28).
What are the key properties of tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate?
tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate has a molecular weight of 507.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]propanoate is sourced from PubChem (CID 11202952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).