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

C25H31N5O3S — CID 43961783

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

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 43961783) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 43961783
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1
• InChI: InChI=1S/C25H31N5O3S/c1-3-27(4-2)16-17-29(25-26-20-10-6-7-11-23(20)34-25)24(31)19-12-13-21(22(18-19)30(32)33)28-14-8-5-9-15-28/h6-7,10-13,18H,3-5,8-9,14-17H2,1-2H3
• InChIKey: PQJIEVOAIQVIJU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 82.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.18
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-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 43961783) is N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide is CCN(CC)CCN(C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1.

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

The InChIKey is PQJIEVOAIQVIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-3-27(4-2)16-17-29(25-26-20-10-6-7-11-23(20)34-25)24(31)19-12-13-21(22(18-19)30(32)33)28-14-8-5-9-15-28/h6-7,10-13,18H,3-5,8-9,14-17H2,1-2H3.

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

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 481.62 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 43961783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).