4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide

C17H19N3O4S — CID 120918759

About 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide

4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide (PubChem CID 120918759) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
• PubChem CID: 120918759
• Molecular Formula: C17H19N3O4S
• Molecular Weight: 361.42 g/mol
• Exact Mass: 361.11
• IUPAC Name: 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
• SMILES: NCC1(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CCOCC1
• InChI: InChI=1S/C17H19N3O4S/c18-9-17(3-5-22-6-4-17)15(21)20-16-19-12(8-25-16)11-1-2-13-14(7-11)24-10-23-13/h1-2,7-8H,3-6,9-10,18H2,(H,19,20,21)
• InChIKey: RKRTYGZOLYHQGB-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 95.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.42
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide (CID 120918759) is 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide is NCC1(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CCOCC1.

What is the InChIKey of 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide?

The InChIKey is RKRTYGZOLYHQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c18-9-17(3-5-22-6-4-17)15(21)20-16-19-12(8-25-16)11-1-2-13-14(7-11)24-10-23-13/h1-2,7-8H,3-6,9-10,18H2,(H,19,20,21).

What are the key properties of 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide?

4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 120918759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).