propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

C27H28FN3O4S — CID 3278997

IUPACpropan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C27H28FN3O4S/c1-17(2)35-27(34)20-5-9-22(10-6-20)29-25(33)23-16-36-26(30-23)19-11-13-31(14-12-19)24(32)15-18-3-7-21(28)8-4-18/h3-10,16-17,19H,11-15H2,1-2H3,(H,29,33)
InChIKeyMRMGTEZLWJZFBQ-UHFFFAOYSA-N
MW509.60 g/mol
LogP5.05
Rot. Bonds7

About propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 3278997) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID3278997
Molecular FormulaC27H28FN3O4S
Molecular Weight509.60 g/mol
Exact Mass509.18
IUPAC Namepropan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C27H28FN3O4S/c1-17(2)35-27(34)20-5-9-22(10-6-20)29-25(33)23-16-36-26(30-23)19-11-13-31(14-12-19)24(32)15-18-3-7-21(28)8-4-18/h3-10,16-17,19H,11-15H2,1-2H3,(H,29,33)
InChIKeyMRMGTEZLWJZFBQ-UHFFFAOYSA-N
XLogP5.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 3278997) is propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)c2csc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is MRMGTEZLWJZFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-17(2)35-27(34)20-5-9-22(10-6-20)29-25(33)23-16-36-26(30-23)19-11-13-31(14-12-19)24(32)15-18-3-7-21(28)8-4-18/h3-10,16-17,19H,11-15H2,1-2H3,(H,29,33).
What are the key properties of propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 509.60 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 3278997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).