formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide

C21H28N4O7 — CID 155871264

About formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide

formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide (PubChem CID 155871264) has the molecular formula C21H28N4O7 and a molecular weight of 448.48 g/mol. Its IUPAC name is formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide
• PubChem CID: 155871264
• Molecular Formula: C21H28N4O7
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.20
• IUPAC Name: formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide
• SMILES: Cc1cncc(C(=O)NC2CCc3onc(CN4CCOCC4)c3C2)c1.O=CO.O=CO
• InChI: InChI=1S/C19H24N4O3.2CH2O2/c1-13-8-14(11-20-10-13)19(24)21-15-2-3-18-16(9-15)17(22-26-18)12-23-4-6-25-7-5-23;2*2-1-3/h8,10-11,15H,2-7,9,12H2,1H3,(H,21,24);2*1H,(H,2,3)
• InChIKey: SDKDFHYWXOCFAV-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide?

The IUPAC name of formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide (CID 155871264) is formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide.

What is the SMILES notation for formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide?

The canonical SMILES for formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide is Cc1cncc(C(=O)NC2CCc3onc(CN4CCOCC4)c3C2)c1.O=CO.O=CO.

What is the InChIKey of formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide?

The InChIKey is SDKDFHYWXOCFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.2CH2O2/c1-13-8-14(11-20-10-13)19(24)21-15-2-3-18-16(9-15)17(22-26-18)12-23-4-6-25-7-5-23;2*2-1-3/h8,10-11,15H,2-7,9,12H2,1H3,(H,21,24);2*1H,(H,2,3).

What are the key properties of formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide?

formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;5-methyl-N-[3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155871264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).