N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide

C20H15Cl2N3O4S — CID 23823504

About N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide

N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide (PubChem CID 23823504) has the molecular formula C20H15Cl2N3O4S and a molecular weight of 464.33 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide
• PubChem CID: 23823504
• Molecular Formula: C20H15Cl2N3O4S
• Molecular Weight: 464.33 g/mol
• Exact Mass: 463.02
• IUPAC Name: N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide
• SMILES: O=C(Cc1csc(NC(=O)c2cc(Cl)cc(Cl)c2)n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H15Cl2N3O4S/c21-13-4-12(5-14(22)6-13)19(27)25-20-24-15(9-30-20)7-18(26)23-8-11-1-2-16-17(3-11)29-10-28-16/h1-6,9H,7-8,10H2,(H,23,26)(H,24,25,27)
• InChIKey: XLNZVYFMWHTQLG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.33
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide?

The IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide (CID 23823504) is N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide.

What is the SMILES notation for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide?

The canonical SMILES for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide is O=C(Cc1csc(NC(=O)c2cc(Cl)cc(Cl)c2)n1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide?

The InChIKey is XLNZVYFMWHTQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O4S/c21-13-4-12(5-14(22)6-13)19(27)25-20-24-15(9-30-20)7-18(26)23-8-11-1-2-16-17(3-11)29-10-28-16/h1-6,9H,7-8,10H2,(H,23,26)(H,24,25,27).

What are the key properties of N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide?

N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide has a molecular weight of 464.33 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3,5-dichlorobenzamide is sourced from PubChem (CID 23823504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).