[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

C17H16BrFN2O3S — CID 2340346

IUPAC[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ncc(Br)s1
InChIInChI=1S/C17H16BrFN2O3S/c18-13-9-20-16(25-13)21-14(22)10-24-15(23)17(7-1-2-8-17)11-3-5-12(19)6-4-11/h3-6,9H,1-2,7-8,10H2,(H,20,21,22)
InChIKeyYXHVJIGLMKYUNG-UHFFFAOYSA-N
MW427.30 g/mol
LogP4.04
Rot. Bonds5

About [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate

[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 2340346) has the molecular formula C17H16BrFN2O3S and a molecular weight of 427.30 g/mol. Its IUPAC name is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID2340346
Molecular FormulaC17H16BrFN2O3S
Molecular Weight427.30 g/mol
Exact Mass426.00
IUPAC Name[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ncc(Br)s1
InChIInChI=1S/C17H16BrFN2O3S/c18-13-9-20-16(25-13)21-14(22)10-24-15(23)17(7-1-2-8-17)11-3-5-12(19)6-4-11/h3-6,9H,1-2,7-8,10H2,(H,20,21,22)
InChIKeyYXHVJIGLMKYUNG-UHFFFAOYSA-N
XLogP4.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate with MolForge

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Related Compounds

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 23850364
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2355135
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-(4-acetylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2417695
[2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2422072
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55532600
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866428
[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866395
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866426
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55532301

Frequently Asked Questions

What is the IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate (CID 2340346) is [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1ncc(Br)s1.
What is the InChIKey of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is YXHVJIGLMKYUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3S/c18-13-9-20-16(25-13)21-14(22)10-24-15(23)17(7-1-2-8-17)11-3-5-12(19)6-4-11/h3-6,9H,1-2,7-8,10H2,(H,20,21,22).
What are the key properties of [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate?
[2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 427.30 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 2340346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).