[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C25H26FN3O5S2 — CID 23762537

IUPAC[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H26FN3O5S2/c26-20-9-7-19(8-10-20)22-17-35-25(27-22)28-23(30)16-34-24(31)13-6-18-4-11-21(12-5-18)36(32,33)29-14-2-1-3-15-29/h4-5,7-12,17H,1-3,6,13-16H2,(H,27,28,30)
InChIKeyBEVSYRIKVLSMDZ-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.24
Rot. Bonds9

About [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 23762537) has the molecular formula C25H26FN3O5S2 and a molecular weight of 531.63 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID23762537
Molecular FormulaC25H26FN3O5S2
Molecular Weight531.63 g/mol
Exact Mass531.13
IUPAC Name[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESO=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H26FN3O5S2/c26-20-9-7-19(8-10-20)22-17-35-25(27-22)28-23(30)16-34-24(31)13-6-18-4-11-21(12-5-18)36(32,33)29-14-2-1-3-15-29/h4-5,7-12,17H,1-3,6,13-16H2,(H,27,28,30)
InChIKeyBEVSYRIKVLSMDZ-UHFFFAOYSA-N
XLogP4.24
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 134044739
3-(4-morpholin-4-ylsulfonylphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]propanamide
CID 5114730
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 3-phenylpropanoate
CID 23851559
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442455
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
N-[4-(2,5-dimethylfuran-3-yl)-1,3-thiazol-2-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55922002
1-(4-chlorophenyl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16804460
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 3218991
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55398761
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 23762537) is [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is BEVSYRIKVLSMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5S2/c26-20-9-7-19(8-10-20)22-17-35-25(27-22)28-23(30)16-34-24(31)13-6-18-4-11-21(12-5-18)36(32,33)29-14-2-1-3-15-29/h4-5,7-12,17H,1-3,6,13-16H2,(H,27,28,30).
What are the key properties of [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 531.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 23762537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).