2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide

C21H28N4O2S — CID 42405573

About 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide

2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide (PubChem CID 42405573) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
• PubChem CID: 42405573
• Molecular Formula: C21H28N4O2S
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.19
• IUPAC Name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
• SMILES: Cc1nc(CC(=O)NC[C@@H]2CCC3(CCN(Cc4cccnc4)CC3)O2)cs1
• InChI: InChI=1S/C21H28N4O2S/c1-16-24-18(15-28-16)11-20(26)23-13-19-4-5-21(27-19)6-9-25(10-7-21)14-17-3-2-8-22-12-17/h2-3,8,12,15,19H,4-7,9-11,13-14H2,1H3,(H,23,26)/t19-/m0/s1
• InChIKey: JZXJBHDFMQLXGL-IBGZPJMESA-N
• XLogP: 2.72
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?

The IUPAC name of 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide (CID 42405573) is 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide.

What is the SMILES notation for 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?

The canonical SMILES for 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide is Cc1nc(CC(=O)NC[C@@H]2CCC3(CCN(Cc4cccnc4)CC3)O2)cs1.

What is the InChIKey of 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?

The InChIKey is JZXJBHDFMQLXGL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-16-24-18(15-28-16)11-20(26)23-13-19-4-5-21(27-19)6-9-25(10-7-21)14-17-3-2-8-22-12-17/h2-3,8,12,15,19H,4-7,9-11,13-14H2,1H3,(H,23,26)/t19-/m0/s1.

What are the key properties of 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide?

2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide has a molecular weight of 400.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methyl-1,3-thiazol-4-yl)-N-[[(2S)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide is sourced from PubChem (CID 42405573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).