2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide

C21H23N3O2S2 — CID 42369762

IUPAC2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESO=C(COc1ccc(-c2cccs2)cc1CN1CCCC1)NCc1nccs1
InChIInChI=1S/C21H23N3O2S2/c25-20(23-13-21-22-7-11-28-21)15-26-18-6-5-16(19-4-3-10-27-19)12-17(18)14-24-8-1-2-9-24/h3-7,10-12H,1-2,8-9,13-15H2,(H,23,25)
InChIKeyMWKJEJBMOYNMJU-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.16
Rot. Bonds8

About 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide

2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide (PubChem CID 42369762) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
PubChem CID42369762
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
SMILESO=C(COc1ccc(-c2cccs2)cc1CN1CCCC1)NCc1nccs1
InChIInChI=1S/C21H23N3O2S2/c25-20(23-13-21-22-7-11-28-21)15-26-18-6-5-16(19-4-3-10-27-19)12-17(18)14-24-8-1-2-9-24/h3-7,10-12H,1-2,8-9,13-15H2,(H,23,25)
InChIKeyMWKJEJBMOYNMJU-UHFFFAOYSA-N
XLogP4.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide (CID 42369762) is 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide is O=C(COc1ccc(-c2cccs2)cc1CN1CCCC1)NCc1nccs1.
What is the InChIKey of 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide?
The InChIKey is MWKJEJBMOYNMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c25-20(23-13-21-22-7-11-28-21)15-26-18-6-5-16(19-4-3-10-27-19)12-17(18)14-24-8-1-2-9-24/h3-7,10-12H,1-2,8-9,13-15H2,(H,23,25).
What are the key properties of 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide?
2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide has a molecular weight of 413.57 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyrrolidin-1-ylmethyl)-4-thiophen-2-ylphenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide is sourced from PubChem (CID 42369762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).