(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one

C26H25N5O2 — CID 50939051

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C26H25N5O2/c32-26-31(22-10-11-23-24(16-22)28-18-27-23)25(17-33-26)19-6-8-21(9-7-19)30-14-12-29(13-15-30)20-4-2-1-3-5-20/h1-11,16,18,25H,12-15,17H2,(H,27,28)/t25-/m1/s1
InChIKeyGCUQCDXDDFSUNF-RUZDIDTESA-N
MW439.52 g/mol
LogP4.59
Rot. Bonds4

About (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 50939051) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID50939051
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C26H25N5O2/c32-26-31(22-10-11-23-24(16-22)28-18-27-23)25(17-33-26)19-6-8-21(9-7-19)30-14-12-29(13-15-30)20-4-2-1-3-5-20/h1-11,16,18,25H,12-15,17H2,(H,27,28)/t25-/m1/s1
InChIKeyGCUQCDXDDFSUNF-RUZDIDTESA-N
XLogP4.59
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-(3H-benzimidazol-5-yl)-4-(3-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 58229168
3-(3H-benzimidazol-5-yl)-4-(3-piperidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 67036307
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67036274
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 90436321
3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 118692958
3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229114
3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde
CID 174669962
3-(3H-benzimidazol-5-yl)-4-[4-(2-piperazin-1-ylethoxy)phenyl]-1,3-oxazolidin-2-one
CID 67117327
(4S)-3-imidazo[1,2-a]pyridin-7-yl-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58229011
(4R)-1-(3H-benzimidazol-5-yl)-4-phenylazetidin-2-one
CID 138503619
(4S)-3-(7-methyl-3H-benzimidazol-5-yl)-4-phenyl-1,3-oxazolidin-2-one
CID 67036290
1-(3H-benzimidazol-5-yl)-5-(3-phenylphenyl)imidazolidin-2-one
CID 58229098

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one (CID 50939051) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is GCUQCDXDDFSUNF-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25N5O2/c32-26-31(22-10-11-23-24(16-22)28-18-27-23)25(17-33-26)19-6-8-21(9-7-19)30-14-12-29(13-15-30)20-4-2-1-3-5-20/h1-11,16,18,25H,12-15,17H2,(H,27,28)/t25-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 439.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 50939051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).