3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

C29H32N8OS — CID 1156848

About 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1156848) has the molecular formula C29H32N8OS and a molecular weight of 540.70 g/mol. Its IUPAC name is 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1156848
• Molecular Formula: C29H32N8OS
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1
• InChI: InChI=1S/C29H32N8OS/c1-19-11-12-23-20(17-19)18-22(28(38)30-23)26(27-32-33-34-37(27)21-7-3-2-4-8-21)35-13-15-36(16-14-35)29-31-24-9-5-6-10-25(24)39-29/h5-6,9-12,17-18,21,26H,2-4,7-8,13-16H2,1H3,(H,30,38)/t26-/m1/s1
• InChIKey: NGKXDKONLLUHBK-AREMUKBSSA-N
• XLogP: 4.85
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 1156848) is 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(c4nc5ccccc5s4)CC3)cc2c1.

What is the InChIKey of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is NGKXDKONLLUHBK-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N8OS/c1-19-11-12-23-20(17-19)18-22(28(38)30-23)26(27-32-33-34-37(27)21-7-3-2-4-8-21)35-13-15-36(16-14-35)29-31-24-9-5-6-10-25(24)39-29/h5-6,9-12,17-18,21,26H,2-4,7-8,13-16H2,1H3,(H,30,38)/t26-/m1/s1.

What are the key properties of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 540.70 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1156848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).