N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C22H27N3O2S2 — CID 41046744

About N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41046744) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41046744
• Molecular Formula: C22H27N3O2S2
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(C)c3s2)c1
• InChI: InChI=1S/C22H27N3O2S2/c1-6-28-17-9-7-8-16(14-17)21(26)25(13-12-24(3)4)22-23-19-18(27-5)11-10-15(2)20(19)29-22/h7-11,14H,6,12-13H2,1-5H3
• InChIKey: MEALIFFLTOJFOP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 41046744) is N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCSc1cccc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(C)c3s2)c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is MEALIFFLTOJFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-6-28-17-9-7-8-16(14-17)21(26)25(13-12-24(3)4)22-23-19-18(27-5)11-10-15(2)20(19)29-22/h7-11,14H,6,12-13H2,1-5H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 429.61 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41046744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).