[(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C18H23N5O2 — CID 124955017

About [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 124955017) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
• PubChem CID: 124955017
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
• SMILES: Nc1nccnc1C[C@@H]1CCCN(C(=O)c2noc3c2CCCC3)C1
• InChI: InChI=1S/C18H23N5O2/c19-17-14(20-7-8-21-17)10-12-4-3-9-23(11-12)18(24)16-13-5-1-2-6-15(13)25-22-16/h7-8,12H,1-6,9-11H2,(H2,19,21)/t12-/m0/s1
• InChIKey: FGSPQYNNXOAQFW-LBPRGKRZSA-N
• XLogP: 2.02
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The IUPAC name of [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 124955017) is [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

What is the SMILES notation for [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The canonical SMILES for [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is Nc1nccnc1C[C@@H]1CCCN(C(=O)c2noc3c2CCCC3)C1.

What is the InChIKey of [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

The InChIKey is FGSPQYNNXOAQFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N5O2/c19-17-14(20-7-8-21-17)10-12-4-3-9-23(11-12)18(24)16-13-5-1-2-6-15(13)25-22-16/h7-8,12H,1-6,9-11H2,(H2,19,21)/t12-/m0/s1.

What are the key properties of [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?

[(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 341.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 124955017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).