4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine

C27H32N4O2 — CID 127031779

IUPAC4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2C[C@H](C)N1CCOCC1
InChIInChI=1S/C27H32N4O2/c1-19(30-13-15-32-16-14-30)18-31-25-11-10-23(27-20(2)29-33-21(27)3)17-24(25)28-26(31)12-9-22-7-5-4-6-8-22/h4-8,10-11,17,19H,9,12-16,18H2,1-3H3/t19-/m0/s1
InChIKeySAMCWHOXZPKYQG-IBGZPJMESA-N
MW444.58 g/mol
LogP4.81
Rot. Bonds7

About 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine

4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine (PubChem CID 127031779) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine.

Molecular Properties

Compound Name4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine
PubChem CID127031779
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine
SMILESCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2C[C@H](C)N1CCOCC1
InChIInChI=1S/C27H32N4O2/c1-19(30-13-15-32-16-14-30)18-31-25-11-10-23(27-20(2)29-33-21(27)3)17-24(25)28-26(31)12-9-22-7-5-4-6-8-22/h4-8,10-11,17,19H,9,12-16,18H2,1-3H3/t19-/m0/s1
InChIKeySAMCWHOXZPKYQG-IBGZPJMESA-N
XLogP4.81
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine?
The IUPAC name of 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine (CID 127031779) is 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine.
What is the SMILES notation for 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine?
The canonical SMILES for 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine is Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2C[C@H](C)N1CCOCC1.
What is the InChIKey of 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine?
The InChIKey is SAMCWHOXZPKYQG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19(30-13-15-32-16-14-30)18-31-25-11-10-23(27-20(2)29-33-21(27)3)17-24(25)28-26(31)12-9-22-7-5-4-6-8-22/h4-8,10-11,17,19H,9,12-16,18H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine?
4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine has a molecular weight of 444.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]propan-2-yl]morpholine is sourced from PubChem (CID 127031779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).