ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C21H25FN4O4S — CID 35271468

IUPACethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1C
InChIInChI=1S/C21H25FN4O4S/c1-3-30-20(29)19-14(2)23-21(31-19)24-17(27)8-9-18(28)26-12-10-25(11-13-26)16-6-4-15(22)5-7-16/h4-7H,3,8-13H2,1-2H3,(H,23,24,27)
InChIKeyHQJVDPZAMUCEJT-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 35271468) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID35271468
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Nameethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1C
InChIInChI=1S/C21H25FN4O4S/c1-3-30-20(29)19-14(2)23-21(31-19)24-17(27)8-9-18(28)26-12-10-25(11-13-26)16-6-4-15(22)5-7-16/h4-7H,3,8-13H2,1-2H3,(H,23,24,27)
InChIKeyHQJVDPZAMUCEJT-UHFFFAOYSA-N
XLogP2.83
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanamide
CID 1402444
ethyl 2-[4-(4-fluorophenyl)sulfanylbutanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41086947
ethyl 4-methyl-2-[[2-[(4-morpholin-4-ylbenzoyl)amino]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 90655326
ethyl 4-methyl-2-[[(2R)-2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]amino]-1,3-thiazole-5-carboxylate
CID 95395733
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17278379
ethyl 2-[[2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19729612
ethyl 4-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 2072961
1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897009
ethyl 2-(heptanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 4072445
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl 2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41141927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 35271468) is ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc1C.
What is the InChIKey of ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HQJVDPZAMUCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-3-30-20(29)19-14(2)23-21(31-19)24-17(27)8-9-18(28)26-12-10-25(11-13-26)16-6-4-15(22)5-7-16/h4-7H,3,8-13H2,1-2H3,(H,23,24,27).
What are the key properties of ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 35271468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).