(2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine

C21H18N4O2 — CID 70254284

IUPAC(2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine
SMILESNc1ccc2c(c1)nc1n2C[C@@H](COc2ccc(-c3ccccc3)nc2)O1
InChIInChI=1S/C21H18N4O2/c22-15-6-9-20-19(10-15)24-21-25(20)12-17(27-21)13-26-16-7-8-18(23-11-16)14-4-2-1-3-5-14/h1-11,17H,12-13,22H2/t17-/m0/s1
InChIKeyHLXQSADDHLNNFE-KRWDZBQOSA-N
MW358.40 g/mol
LogP3.52
Rot. Bonds4

About (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine

(2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine (PubChem CID 70254284) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine.

Molecular Properties

Compound Name(2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine
PubChem CID70254284
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine
SMILESNc1ccc2c(c1)nc1n2C[C@@H](COc2ccc(-c3ccccc3)nc2)O1
InChIInChI=1S/C21H18N4O2/c22-15-6-9-20-19(10-15)24-21-25(20)12-17(27-21)13-26-16-7-8-18(23-11-16)14-4-2-1-3-5-14/h1-11,17H,12-13,22H2/t17-/m0/s1
InChIKeyHLXQSADDHLNNFE-KRWDZBQOSA-N
XLogP3.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine?
The IUPAC name of (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine (CID 70254284) is (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine.
What is the SMILES notation for (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine?
The canonical SMILES for (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine is Nc1ccc2c(c1)nc1n2C[C@@H](COc2ccc(-c3ccccc3)nc2)O1.
What is the InChIKey of (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine?
The InChIKey is HLXQSADDHLNNFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N4O2/c22-15-6-9-20-19(10-15)24-21-25(20)12-17(27-21)13-26-16-7-8-18(23-11-16)14-4-2-1-3-5-14/h1-11,17H,12-13,22H2/t17-/m0/s1.
What are the key properties of (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine?
(2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine has a molecular weight of 358.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-phenyl-3-pyridinyl)oxymethyl]-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazol-6-amine is sourced from PubChem (CID 70254284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).