ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C21H30N4O3S — CID 46492355

About ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46492355) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 46492355
• Molecular Formula: C21H30N4O3S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.20
• IUPAC Name: ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCOC(=O)NC(C(=O)N1CCN(C(C)c2nc3ccccc3s2)CC1)C(C)C
• InChI: InChI=1S/C21H30N4O3S/c1-5-28-21(27)23-18(14(2)3)20(26)25-12-10-24(11-13-25)15(4)19-22-16-8-6-7-9-17(16)29-19/h6-9,14-15,18H,5,10-13H2,1-4H3,(H,23,27)
• InChIKey: PBBBGZOXPTWWKB-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.56
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46492355) is ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)N1CCN(C(C)c2nc3ccccc3s2)CC1)C(C)C.

What is the InChIKey of ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PBBBGZOXPTWWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-5-28-21(27)23-18(14(2)3)20(26)25-12-10-24(11-13-25)15(4)19-22-16-8-6-7-9-17(16)29-19/h6-9,14-15,18H,5,10-13H2,1-4H3,(H,23,27).

What are the key properties of ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 418.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46492355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).