[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

C22H23N3O3S — CID 8918987

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)Cc1csc(-c2cccnc2)n1
InChIInChI=1S/C22H23N3O3S/c1-3-15(2)18-8-4-5-9-19(18)25-20(26)13-28-21(27)11-17-14-29-22(24-17)16-7-6-10-23-12-16/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyXPSOGCRCJSQKRA-OAHLLOKOSA-N
MW409.51 g/mol
LogP4.44
Rot. Bonds8

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate (PubChem CID 8918987) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
PubChem CID8918987
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)Cc1csc(-c2cccnc2)n1
InChIInChI=1S/C22H23N3O3S/c1-3-15(2)18-8-4-5-9-19(18)25-20(26)13-28-21(27)11-17-14-29-22(24-17)16-7-6-10-23-12-16/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyXPSOGCRCJSQKRA-OAHLLOKOSA-N
XLogP4.44
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919041
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920773
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358875
N-naphthalen-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51204706
N-(2-iodophenyl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55386459
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919250
benzyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918530
3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 82032648
(2S,3S)-3-methyl-2-[[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 92942450
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815602
(2-oxo-2-thiophen-2-ylethyl) 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8919072
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8920169

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate (CID 8918987) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)Cc1csc(-c2cccnc2)n1.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is XPSOGCRCJSQKRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-3-15(2)18-8-4-5-9-19(18)25-20(26)13-28-21(27)11-17-14-29-22(24-17)16-7-6-10-23-12-16/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,25,26)/t15-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 409.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 8918987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).