cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone

C21H30N4O2S — CID 95109720

About cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone

cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 95109720) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
• PubChem CID: 95109720
• Molecular Formula: C21H30N4O2S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.21
• IUPAC Name: cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
• SMILES: O=C(C1CCC1)N1CCN(c2nc3c(s2)C[C@@H](C(=O)N2CCCC2)CC3)CC1
• InChI: InChI=1S/C21H30N4O2S/c26-19(15-4-3-5-15)24-10-12-25(13-11-24)21-22-17-7-6-16(14-18(17)28-21)20(27)23-8-1-2-9-23/h15-16H,1-14H2/t16-/m0/s1
• InChIKey: ZAPLAWXLBNOJDH-INIZCTEOSA-N
• XLogP: 2.32
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone?

The IUPAC name of cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone (CID 95109720) is cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone is O=C(C1CCC1)N1CCN(c2nc3c(s2)C[C@@H](C(=O)N2CCCC2)CC3)CC1.

What is the InChIKey of cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone?

The InChIKey is ZAPLAWXLBNOJDH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O2S/c26-19(15-4-3-5-15)24-10-12-25(13-11-24)21-22-17-7-6-16(14-18(17)28-21)20(27)23-8-1-2-9-23/h15-16H,1-14H2/t16-/m0/s1.

What are the key properties of cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone?

cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 402.56 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 95109720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).