methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate

C23H24FN3O3S — CID 56928956

IUPACmethyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)s1
InChIInChI=1S/C23H24FN3O3S/c1-23(2,21(28)30-3)13-12-20-25-14-19(31-20)15-4-8-17(9-5-15)26-22(29)27-18-10-6-16(24)7-11-18/h4-11,14H,12-13H2,1-3H3,(H2,26,27,29)
InChIKeyYLLAQSYHVNYHAZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.72
Rot. Bonds7

About methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate

methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate (PubChem CID 56928956) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
PubChem CID56928956
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Namemethyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
SMILESCOC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)s1
InChIInChI=1S/C23H24FN3O3S/c1-23(2,21(28)30-3)13-12-20-25-14-19(31-20)15-4-8-17(9-5-15)26-22(29)27-18-10-6-16(24)7-11-18/h4-11,14H,12-13H2,1-3H3,(H2,26,27,29)
InChIKeyYLLAQSYHVNYHAZ-UHFFFAOYSA-N
XLogP5.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The IUPAC name of methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate (CID 56928956) is methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The canonical SMILES for methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate is COC(=O)C(C)(C)CCc1ncc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)s1.
What is the InChIKey of methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
The InChIKey is YLLAQSYHVNYHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-23(2,21(28)30-3)13-12-20-25-14-19(31-20)15-4-8-17(9-5-15)26-22(29)27-18-10-6-16(24)7-11-18/h4-11,14H,12-13H2,1-3H3,(H2,26,27,29).
What are the key properties of methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate?
methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate has a molecular weight of 441.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 56928956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).