2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C20H16ClN3O2S2 — CID 41340924

About 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41340924) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 41340924
• Molecular Formula: C20H16ClN3O2S2
• Molecular Weight: 429.95 g/mol
• Exact Mass: 429.04
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(Cl)s3)nc12
• InChI: InChI=1S/C20H16ClN3O2S2/c1-26-15-5-2-6-16-19(15)23-20(28-16)24(12-13-4-3-9-22-11-13)18(25)10-14-7-8-17(21)27-14/h2-9,11H,10,12H2,1H3
• InChIKey: LMOSYLTUMYWVMN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.95
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 41340924) is 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is COc1cccc2sc(N(Cc3cccnc3)C(=O)Cc3ccc(Cl)s3)nc12.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is LMOSYLTUMYWVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c1-26-15-5-2-6-16-19(15)23-20(28-16)24(12-13-4-3-9-22-11-13)18(25)10-14-7-8-17(21)27-14/h2-9,11H,10,12H2,1H3.

What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 429.95 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41340924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).