2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide

C18H17Cl2N5O3S2 — CID 44896549

About 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide

2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide (PubChem CID 44896549) has the molecular formula C18H17Cl2N5O3S2 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
• PubChem CID: 44896549
• Molecular Formula: C18H17Cl2N5O3S2
• Molecular Weight: 486.41 g/mol
• Exact Mass: 485.01
• IUPAC Name: 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
• SMILES: O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1cc(Cl)sc1Cl
• InChI: InChI=1S/C18H17Cl2N5O3S2/c19-15-10-12(16(20)30-15)17(26)21-3-4-23-5-7-24(8-6-23)18-22-13-2-1-11(25(27)28)9-14(13)29-18/h1-2,9-10H,3-8H2,(H,21,26)
• InChIKey: WOBFZGQIWZHWMN-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 91.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
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 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide (CID 44896549) is 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide is O=C(NCCN1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1)c1cc(Cl)sc1Cl.

What is the InChIKey of 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide?

The InChIKey is WOBFZGQIWZHWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3S2/c19-15-10-12(16(20)30-15)17(26)21-3-4-23-5-7-24(8-6-23)18-22-13-2-1-11(25(27)28)9-14(13)29-18/h1-2,9-10H,3-8H2,(H,21,26).

What are the key properties of 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide?

2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide has a molecular weight of 486.41 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 44896549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).