7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile

C22H22N6OS — CID 146309246

About 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile

7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile (PubChem CID 146309246) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile
• PubChem CID: 146309246
• Molecular Formula: C22H22N6OS
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.16
• IUPAC Name: 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile
• SMILES: N#Cc1cc2c(cn1)C(=O)N(CCN1CCN(c3nsc4ccccc34)CC1)CC2
• InChI: InChI=1S/C22H22N6OS/c23-14-17-13-16-5-6-28(22(29)19(16)15-24-17)12-9-26-7-10-27(11-8-26)21-18-3-1-2-4-20(18)30-25-21/h1-4,13,15H,5-12H2
• InChIKey: IQNFJPLUBGDYIL-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 76.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile?

The IUPAC name of 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile (CID 146309246) is 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile is N#Cc1cc2c(cn1)C(=O)N(CCN1CCN(c3nsc4ccccc34)CC1)CC2.

What is the InChIKey of 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile?

The InChIKey is IQNFJPLUBGDYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c23-14-17-13-16-5-6-28(22(29)19(16)15-24-17)12-9-26-7-10-27(11-8-26)21-18-3-1-2-4-20(18)30-25-21/h1-4,13,15H,5-12H2.

What are the key properties of 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile?

7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile has a molecular weight of 418.53 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-8-oxo-5,6-dihydro-2,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 146309246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).