tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate

C21H26BrN3O3S — CID 55971768

About tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate (PubChem CID 55971768) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
• PubChem CID: 55971768
• Molecular Formula: C21H26BrN3O3S
• Molecular Weight: 480.43 g/mol
• Exact Mass: 479.09
• IUPAC Name: tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CC1
• InChI: InChI=1S/C21H26BrN3O3S/c1-21(2,3)28-20(27)24-16-7-9-25(10-8-16)18(26)12-17-13-29-19(23-17)14-5-4-6-15(22)11-14/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,24,27)
• InChIKey: VKGGXDRLAJHUBH-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.43
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate (CID 55971768) is tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)Cc2csc(-c3cccc(Br)c3)n2)CC1.

What is the InChIKey of tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate?

The InChIKey is VKGGXDRLAJHUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-21(2,3)28-20(27)24-16-7-9-25(10-8-16)18(26)12-17-13-29-19(23-17)14-5-4-6-15(22)11-14/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,24,27).

What are the key properties of tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate has a molecular weight of 480.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55971768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).