2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide

C24H33N5O3 — CID 23555259

IUPAC2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cnc(C2Oc3ccccc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)o1
InChIInChI=1S/C24H33N5O3/c1-16-9-8-10-17(2)28(16)13-6-3-7-14-29-18-11-4-5-12-19(18)31-21(24(29)30)23-27-15-20(32-23)22(25)26/h4-5,11-12,15-17,21H,3,6-10,13-14H2,1-2H3,(H3,25,26)/t16-,17+,21?
InChIKeyPXHZHVVCIVIYEL-QRTHJKPMSA-N
MW439.56 g/mol
LogP3.86
Rot. Bonds8

About 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide

2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide (PubChem CID 23555259) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide
PubChem CID23555259
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cnc(C2Oc3ccccc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)o1
InChIInChI=1S/C24H33N5O3/c1-16-9-8-10-17(2)28(16)13-6-3-7-14-29-18-11-4-5-12-19(18)31-21(24(29)30)23-27-15-20(32-23)22(25)26/h4-5,11-12,15-17,21H,3,6-10,13-14H2,1-2H3,(H3,25,26)/t16-,17+,21?
InChIKeyPXHZHVVCIVIYEL-QRTHJKPMSA-N
XLogP3.86
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide?
The IUPAC name of 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide (CID 23555259) is 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide?
The canonical SMILES for 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide is [H]/N=C(\N)c1cnc(C2Oc3ccccc3N(CCCCCN3[C@H](C)CCC[C@@H]3C)C2=O)o1.
What is the InChIKey of 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide?
The InChIKey is PXHZHVVCIVIYEL-QRTHJKPMSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-16-9-8-10-17(2)28(16)13-6-3-7-14-29-18-11-4-5-12-19(18)31-21(24(29)30)23-27-15-20(32-23)22(25)26/h4-5,11-12,15-17,21H,3,6-10,13-14H2,1-2H3,(H3,25,26)/t16-,17+,21?.
What are the key properties of 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide?
2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide has a molecular weight of 439.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]-1,3-oxazole-5-carboximidamide is sourced from PubChem (CID 23555259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).