2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one

C23H29N5O3S — CID 135957806

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one (PubChem CID 135957806) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one
• PubChem CID: 135957806
• Molecular Formula: C23H29N5O3S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one
• SMILES: CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccccn2)CC1
• InChI: InChI=1S/C23H29N5O3S/c1-2-3-10-20(25-22-19-9-4-5-11-21(19)32(30,31)26-22)23(29)28-15-13-27(14-16-28)17-18-8-6-7-12-24-18/h4-9,11-12,20H,2-3,10,13-17H2,1H3,(H,25,26)
• InChIKey: ORDNJEAHTIVRGV-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 94.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one?

The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one (CID 135957806) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one.

What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one?

The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(Cc2ccccn2)CC1.

What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one?

The InChIKey is ORDNJEAHTIVRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-2-3-10-20(25-22-19-9-4-5-11-21(19)32(30,31)26-22)23(29)28-15-13-27(14-16-28)17-18-8-6-7-12-24-18/h4-9,11-12,20H,2-3,10,13-17H2,1H3,(H,25,26).

What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one?

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one has a molecular weight of 455.58 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 135957806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).