N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide

C18H22N4O2 — CID 155875834

About N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide

N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide (PubChem CID 155875834) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide
• PubChem CID: 155875834
• Molecular Formula: C18H22N4O2
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.17
• IUPAC Name: N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide
• SMILES: O=C(NC1CCc2onc(CN3CCCC3)c2C1)c1cccnc1
• InChI: InChI=1S/C18H22N4O2/c23-18(13-4-3-7-19-11-13)20-14-5-6-17-15(10-14)16(21-24-17)12-22-8-1-2-9-22/h3-4,7,11,14H,1-2,5-6,8-10,12H2,(H,20,23)
• InChIKey: XXFMLFIIABNIBX-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide (CID 155875834) is N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide is O=C(NC1CCc2onc(CN3CCCC3)c2C1)c1cccnc1.

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

The InChIKey is XXFMLFIIABNIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(13-4-3-7-19-11-13)20-14-5-6-17-15(10-14)16(21-24-17)12-22-8-1-2-9-22/h3-4,7,11,14H,1-2,5-6,8-10,12H2,(H,20,23).

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

N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155875834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).