[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone

C23H25N3O2S2 — CID 41183009

About [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone

[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 41183009) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 41183009
• Molecular Formula: C23H25N3O2S2
• Molecular Weight: 439.61 g/mol
• Exact Mass: 439.14
• IUPAC Name: [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cccs1)N1CCN(C(=O)[C@H]2CCCC[C@H]2c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C23H25N3O2S2/c27-22(25-11-13-26(14-12-25)23(28)20-10-5-15-29-20)17-7-2-1-6-16(17)21-24-18-8-3-4-9-19(18)30-21/h3-5,8-10,15-17H,1-2,6-7,11-14H2/t16-,17+/m1/s1
• InChIKey: RIKRWRYSEIRTES-SJORKVTESA-N
• XLogP: 4.62
• TPSA: 53.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone?

The IUPAC name of [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone (CID 41183009) is [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone?

The canonical SMILES for [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone is O=C(c1cccs1)N1CCN(C(=O)[C@H]2CCCC[C@H]2c2nc3ccccc3s2)CC1.

What is the InChIKey of [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone?

The InChIKey is RIKRWRYSEIRTES-SJORKVTESA-N. The full InChI is InChI=1S/C23H25N3O2S2/c27-22(25-11-13-26(14-12-25)23(28)20-10-5-15-29-20)17-7-2-1-6-16(17)21-24-18-8-3-4-9-19(18)30-21/h3-5,8-10,15-17H,1-2,6-7,11-14H2/t16-,17+/m1/s1.

What are the key properties of [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone?

[(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 439.61 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexyl]-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 41183009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).