N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

C27H35N5O3S — CID 43962541

About N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 43962541) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 43962541
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2c(C)c(C)ccc2s1
• InChI: InChI=1S/C27H35N5O3S/c1-5-29(6-2)16-17-31(27-28-25-20(4)19(3)10-13-24(25)36-27)26(33)21-11-12-22(23(18-21)32(34)35)30-14-8-7-9-15-30/h10-13,18H,5-9,14-17H2,1-4H3
• InChIKey: HDIVZWPTUAQKDH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 82.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide (CID 43962541) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is CCN(CC)CCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2c(C)c(C)ccc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is HDIVZWPTUAQKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-5-29(6-2)16-17-31(27-28-25-20(4)19(3)10-13-24(25)36-27)26(33)21-11-12-22(23(18-21)32(34)35)30-14-8-7-9-15-30/h10-13,18H,5-9,14-17H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide?

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 509.68 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 43962541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).