ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C22H18N4O3S — CID 2331654

IUPACethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1
InChIInChI=1S/C22H18N4O3S/c1-2-29-20(27)11-15-13-30-22(24-15)26-21(28)17-12-19(14-7-9-23-10-8-14)25-18-6-4-3-5-16(17)18/h3-10,12-13H,2,11H2,1H3,(H,24,26,28)
InChIKeyWPKCGPRECZUCFB-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.11
Rot. Bonds6

About ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2331654) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID2331654
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Nameethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1
InChIInChI=1S/C22H18N4O3S/c1-2-29-20(27)11-15-13-30-22(24-15)26-21(28)17-12-19(14-7-9-23-10-8-14)25-18-6-4-3-5-16(17)18/h3-10,12-13H,2,11H2,1H3,(H,24,26,28)
InChIKeyWPKCGPRECZUCFB-UHFFFAOYSA-N
XLogP4.11
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 2331654) is ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1.
What is the InChIKey of ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is WPKCGPRECZUCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-2-29-20(27)11-15-13-30-22(24-15)26-21(28)17-12-19(14-7-9-23-10-8-14)25-18-6-4-3-5-16(17)18/h3-10,12-13H,2,11H2,1H3,(H,24,26,28).
What are the key properties of ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 418.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2331654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).