N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

C22H26FN3O2S2 — CID 41026099

About N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 41026099) has the molecular formula C22H26FN3O2S2 and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
• PubChem CID: 41026099
• Molecular Formula: C22H26FN3O2S2
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.15
• IUPAC Name: N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
• SMILES: COc1ccc2nc(N(CCCN(C)C)C(=O)CCSc3ccc(F)cc3)sc2c1
• InChI: InChI=1S/C22H26FN3O2S2/c1-25(2)12-4-13-26(21(27)11-14-29-18-8-5-16(23)6-9-18)22-24-19-10-7-17(28-3)15-20(19)30-22/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: IYXLFIUYVZJLRN-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (CID 41026099) is N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is COc1ccc2nc(N(CCCN(C)C)C(=O)CCSc3ccc(F)cc3)sc2c1.

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

The InChIKey is IYXLFIUYVZJLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S2/c1-25(2)12-4-13-26(21(27)11-14-29-18-8-5-16(23)6-9-18)22-24-19-10-7-17(28-3)15-20(19)30-22/h5-10,15H,4,11-14H2,1-3H3.

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

N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 447.60 g/mol, XLogP of 4.91, 10 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-(4-fluorophenyl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 41026099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).