1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate

C24H25N5O2S — CID 140567387

About 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate

1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate (PubChem CID 140567387) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate
• PubChem CID: 140567387
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate
• SMILES: N#CCc1cccc(-c2cccc(N3CCC(CNC(=O)OCc4cscn4)CC3)n2)c1
• InChI: InChI=1S/C24H25N5O2S/c25-10-7-18-3-1-4-20(13-18)22-5-2-6-23(28-22)29-11-8-19(9-12-29)14-26-24(30)31-15-21-16-32-17-27-21/h1-6,13,16-17,19H,7-9,11-12,14-15H2,(H,26,30)
• InChIKey: HSZRJGWHENETGL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate?

The IUPAC name of 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate (CID 140567387) is 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate.

What is the SMILES notation for 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate?

The canonical SMILES for 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate is N#CCc1cccc(-c2cccc(N3CCC(CNC(=O)OCc4cscn4)CC3)n2)c1.

What is the InChIKey of 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate?

The InChIKey is HSZRJGWHENETGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c25-10-7-18-3-1-4-20(13-18)22-5-2-6-23(28-22)29-11-8-19(9-12-29)14-26-24(30)31-15-21-16-32-17-27-21/h1-6,13,16-17,19H,7-9,11-12,14-15H2,(H,26,30).

What are the key properties of 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate?

1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 447.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-4-ylmethyl N-[[1-[6-[3-(cyanomethyl)phenyl]-2-pyridinyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 140567387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).