2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C20H19N3O3S2 — CID 42110423

IUPAC2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(C(=O)CSc2nc(CC(=O)NCc3cccnc3)cs2)cc1
InChIInChI=1S/C20H19N3O3S2/c1-26-17-6-4-15(5-7-17)18(24)13-28-20-23-16(12-27-20)9-19(25)22-11-14-3-2-8-21-10-14/h2-8,10,12H,9,11,13H2,1H3,(H,22,25)
InChIKeyQGEWCCUUSLILCW-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.38
Rot. Bonds9

About 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42110423) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID42110423
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(C(=O)CSc2nc(CC(=O)NCc3cccnc3)cs2)cc1
InChIInChI=1S/C20H19N3O3S2/c1-26-17-6-4-15(5-7-17)18(24)13-28-20-23-16(12-27-20)9-19(25)22-11-14-3-2-8-21-10-14/h2-8,10,12H,9,11,13H2,1H3,(H,22,25)
InChIKeyQGEWCCUUSLILCW-UHFFFAOYSA-N
XLogP3.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 42110423) is 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(C(=O)CSc2nc(CC(=O)NCc3cccnc3)cs2)cc1.
What is the InChIKey of 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QGEWCCUUSLILCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-26-17-6-4-15(5-7-17)18(24)13-28-20-23-16(12-27-20)9-19(25)22-11-14-3-2-8-21-10-14/h2-8,10,12H,9,11,13H2,1H3,(H,22,25).
What are the key properties of 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 413.52 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42110423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).