3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

C22H28N6O3S — CID 135616258

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 135616258) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 135616258
• Molecular Formula: C22H28N6O3S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.19
• IUPAC Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
• SMILES: O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCCC(c2nnc3n2CCCCC3)C1
• InChI: InChI=1S/C22H28N6O3S/c29-20(11-12-23-21-17-8-3-4-9-18(17)32(30,31)26-21)27-13-6-7-16(15-27)22-25-24-19-10-2-1-5-14-28(19)22/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,23,26)
• InChIKey: KSTYPTYJJYPVOQ-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 109.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (CID 135616258) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCCC(c2nnc3n2CCCCC3)C1.

What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?

The InChIKey is KSTYPTYJJYPVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c29-20(11-12-23-21-17-8-3-4-9-18(17)32(30,31)26-21)27-13-6-7-16(15-27)22-25-24-19-10-2-1-5-14-28(19)22/h3-4,8-9,16H,1-2,5-7,10-15H2,(H,23,26).

What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 456.57 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 135616258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).