N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride

C25H31ClN4O5S — CID 171667855

About N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride

N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride (PubChem CID 171667855) has the molecular formula C25H31ClN4O5S and a molecular weight of 535.07 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride
• PubChem CID: 171667855
• Molecular Formula: C25H31ClN4O5S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride
• SMILES: CCN(CC)CCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2cc(OC)ccc2OC)cs1.Cl
• InChI: InChI=1S/C25H30N4O5S.ClH/c1-5-27(6-2)13-8-14-28(24(30)18-9-7-10-19(15-18)29(31)32)25-26-22(17-35-25)21-16-20(33-3)11-12-23(21)34-4;/h7,9-12,15-17H,5-6,8,13-14H2,1-4H3;1H
• InChIKey: QXSXAXWVZRSREZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 98.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride?

The IUPAC name of N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride (CID 171667855) is N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride.

What is the SMILES notation for N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride?

The canonical SMILES for N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride is CCN(CC)CCCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc(-c2cc(OC)ccc2OC)cs1.Cl.

What is the InChIKey of N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride?

The InChIKey is QXSXAXWVZRSREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S.ClH/c1-5-27(6-2)13-8-14-28(24(30)18-9-7-10-19(15-18)29(31)32)25-26-22(17-35-25)21-16-20(33-3)11-12-23(21)34-4;/h7,9-12,15-17H,5-6,8,13-14H2,1-4H3;1H.

What are the key properties of N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride?

N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride has a molecular weight of 535.07 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 171667855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).