N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide

C22H26N4O3S2 — CID 41085406

About N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide

N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide (PubChem CID 41085406) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
• PubChem CID: 41085406
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide
• SMILES: CN(C)CCCN(C(=O)CCCSc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C22H26N4O3S2/c1-24(2)13-7-14-25(21(27)10-6-15-30-18-8-4-3-5-9-18)22-23-19-12-11-17(26(28)29)16-20(19)31-22/h3-5,8-9,11-12,16H,6-7,10,13-15H2,1-2H3
• InChIKey: SCKGNMZCLFLIED-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide (CID 41085406) is N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide is CN(C)CCCN(C(=O)CCCSc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2s1.

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

The InChIKey is SCKGNMZCLFLIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-24(2)13-7-14-25(21(27)10-6-15-30-18-8-4-3-5-9-18)22-23-19-12-11-17(26(28)29)16-20(19)31-22/h3-5,8-9,11-12,16H,6-7,10,13-15H2,1-2H3.

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

N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide has a molecular weight of 458.61 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 41085406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).