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

C23H29N3O2S2 — CID 41046808

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

N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41046808) has the molecular formula C23H29N3O2S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 41046808
• Molecular Formula: C23H29N3O2S2
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.17
• IUPAC Name: N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCSc1cccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(C)c3s2)c1
• InChI: InChI=1S/C23H29N3O2S2/c1-6-29-18-10-7-9-17(15-18)22(27)26(14-8-13-25(3)4)23-24-20-19(28-5)12-11-16(2)21(20)30-23/h7,9-12,15H,6,8,13-14H2,1-5H3
• InChIKey: CAISEHKDMCLVEO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 41046808) is N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

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

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

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

The InChIKey is CAISEHKDMCLVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S2/c1-6-29-18-10-7-9-17(15-18)22(27)26(14-8-13-25(3)4)23-24-20-19(28-5)12-11-16(2)21(20)30-23/h7,9-12,15H,6,8,13-14H2,1-5H3.

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

N-[3-(dimethylamino)propyl]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 443.64 g/mol, XLogP of 5.32, 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]-3-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41046808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).