3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

C27H30N8OS — CID 28606687

About 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 28606687) has the molecular formula C27H30N8OS and a molecular weight of 514.66 g/mol. Its IUPAC name is 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 28606687
• Molecular Formula: C27H30N8OS
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.23
• IUPAC Name: 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C27H30N8OS/c1-17-9-10-18-16-19(25(36)28-21(18)15-17)23(24-30-31-32-35(24)27(2,3)4)33-11-13-34(14-12-33)26-29-20-7-5-6-8-22(20)37-26/h5-10,15-16,23H,11-14H2,1-4H3,(H,28,36)/t23-/m1/s1
• InChIKey: LUIONDJMGKTLEX-HSZRJFAPSA-N
• XLogP: 4.10
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	4.10
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-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 28606687) is 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4nc5ccccc5s4)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is LUIONDJMGKTLEX-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N8OS/c1-17-9-10-18-16-19(25(36)28-21(18)15-17)23(24-30-31-32-35(24)27(2,3)4)33-11-13-34(14-12-33)26-29-20-7-5-6-8-22(20)37-26/h5-10,15-16,23H,11-14H2,1-4H3,(H,28,36)/t23-/m1/s1.

What are the key properties of 3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?

3-[(R)-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 514.66 g/mol, XLogP of 4.10, 4 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-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28606687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).