[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride

C17H19Cl3N4O2S — CID 119856640

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119856640) has the molecular formula C17H19Cl3N4O2S and a molecular weight of 449.79 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
• PubChem CID: 119856640
• Molecular Formula: C17H19Cl3N4O2S
• Molecular Weight: 449.79 g/mol
• Exact Mass: 448.03
• IUPAC Name: [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
• SMILES: Cl.Cl.NCc1nc(C(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)cs1
• InChI: InChI=1S/C17H17ClN4O2S.2ClH/c18-11-1-2-14-12(7-11)21-16(24-14)10-3-5-22(6-4-10)17(23)13-9-25-15(8-19)20-13;;/h1-2,7,9-10H,3-6,8,19H2;2*1H
• InChIKey: FLUMGROWXGDBBA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 85.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.79
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?

The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride (CID 119856640) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride.

What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?

The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.NCc1nc(C(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)cs1.

What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?

The InChIKey is FLUMGROWXGDBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S.2ClH/c18-11-1-2-14-12(7-11)21-16(24-14)10-3-5-22(6-4-10)17(23)13-9-25-15(8-19)20-13;;/h1-2,7,9-10H,3-6,8,19H2;2*1H.

What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride?

[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 449.79 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119856640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).