ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate

C20H23FN4O4S — CID 42208542

IUPACethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H23FN4O4S/c1-2-29-20(28)25-11-9-24(10-12-25)17(26)8-7-16-13-30-19(22-16)23-18(27)14-3-5-15(21)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,22,23,27)
InChIKeyQIOPKHAXZRQSKW-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.77
Rot. Bonds6

About ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 42208542) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate
PubChem CID42208542
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Nameethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C20H23FN4O4S/c1-2-29-20(28)25-11-9-24(10-12-25)17(26)8-7-16-13-30-19(22-16)23-18(27)14-3-5-15(21)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,22,23,27)
InChIKeyQIOPKHAXZRQSKW-UHFFFAOYSA-N
XLogP2.77
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate (CID 42208542) is ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2csc(NC(=O)c3ccc(F)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is QIOPKHAXZRQSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-2-29-20(28)25-11-9-24(10-12-25)17(26)8-7-16-13-30-19(22-16)23-18(27)14-3-5-15(21)6-4-14/h3-6,13H,2,7-12H2,1H3,(H,22,23,27).
What are the key properties of ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-[(4-fluorobenzoyl)amino]-1,3-thiazol-4-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42208542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).