6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile

C22H21N5O4S2 — CID 162649328

About 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile

6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile (PubChem CID 162649328) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile
• PubChem CID: 162649328
• Molecular Formula: C22H21N5O4S2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.10
• IUPAC Name: 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2C3COCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1
• InChI: InChI=1S/C22H21N5O4S2/c23-8-15-4-5-20(24-9-15)27-16-10-26(11-17(27)13-31-12-16)21(28)6-7-33(29,30)19-3-1-2-18-22(19)32-14-25-18/h1-5,9,14,16-17H,6-7,10-13H2
• InChIKey: KHYNZQYATBJQGH-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 116.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile (CID 162649328) is 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C3COCC2CN(C(=O)CCS(=O)(=O)c2cccc4ncsc24)C3)nc1.

What is the InChIKey of 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile?

The InChIKey is KHYNZQYATBJQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c23-8-15-4-5-20(24-9-15)27-16-10-26(11-17(27)13-31-12-16)21(28)6-7-33(29,30)19-3-1-2-18-22(19)32-14-25-18/h1-5,9,14,16-17H,6-7,10-13H2.

What are the key properties of 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile?

6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile has a molecular weight of 483.58 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162649328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).