N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

C22H27N3O2S2 — CID 41045098

About N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide

N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41045098) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41045098
• Molecular Formula: C22H27N3O2S2
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCSc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C22H27N3O2S2/c1-5-28-18-10-7-16(8-11-18)21(26)25(14-6-13-24(2)3)22-23-19-12-9-17(27-4)15-20(19)29-22/h7-12,15H,5-6,13-14H2,1-4H3
• InChIKey: ZNBDYDAZUHVOLP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 41045098) is N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is CCSc1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(OC)cc3s2)cc1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

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

What are the key properties of N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?

N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 429.61 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-ethylsulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41045098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).