[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone

C21H27N3O3S — CID 72847909

About [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 72847909) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

• Compound Name: [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
• PubChem CID: 72847909
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone
• SMILES: CCNc1nc(C)c(C(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)s1
• InChI: InChI=1S/C21H27N3O3S/c1-4-22-20-23-14(2)18(28-20)19(25)24-9-5-8-21(3,12-24)11-15-6-7-16-17(10-15)27-13-26-16/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: BTAZGVLPBNEDPR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?

The IUPAC name of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone (CID 72847909) is [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone.

What is the SMILES notation for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?

The canonical SMILES for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone is CCNc1nc(C)c(C(=O)N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)s1.

What is the InChIKey of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?

The InChIKey is BTAZGVLPBNEDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-22-20-23-14(2)18(28-20)19(25)24-9-5-8-21(3,12-24)11-15-6-7-16-17(10-15)27-13-26-16/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H,22,23).

What are the key properties of [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone?

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 401.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 72847909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).