N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide

C22H21N3O3S2 — CID 46452265

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 46452265) has the molecular formula C22H21N3O3S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 46452265
• Molecular Formula: C22H21N3O3S2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.10
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(-c2nc(C(=O)N(C)C(C)c3nc4ccccc4s3)cs2)cc1OC
• InChI: InChI=1S/C22H21N3O3S2/c1-13(20-23-15-7-5-6-8-19(15)30-20)25(2)22(26)16-12-29-21(24-16)14-9-10-17(27-3)18(11-14)28-4/h5-13H,1-4H3
• InChIKey: YOKMYCMBUXWUQF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide (CID 46452265) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)N(C)C(C)c3nc4ccccc4s3)cs2)cc1OC.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide?

The InChIKey is YOKMYCMBUXWUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S2/c1-13(20-23-15-7-5-6-8-19(15)30-20)25(2)22(26)16-12-29-21(24-16)14-9-10-17(27-3)18(11-14)28-4/h5-13H,1-4H3.

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide?

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-(3,4-dimethoxyphenyl)-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46452265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).