3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde

C27H27N5O2 — CID 174669962

IUPAC3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OCC(c2ccc(N3CCN(c4ccccc4)CC3)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C27H27N5O2/c33-17-27-32(23-10-11-24-25(16-23)29-19-28-24)26(18-34-27)20-6-8-22(9-7-20)31-14-12-30(13-15-31)21-4-2-1-3-5-21/h1-11,16-17,19,26-27H,12-15,18H2,(H,28,29)
InChIKeyBCEVSJRHZJVXCC-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.99
Rot. Bonds5

About 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde

3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174669962) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde
PubChem CID174669962
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1OCC(c2ccc(N3CCN(c4ccccc4)CC3)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C27H27N5O2/c33-17-27-32(23-10-11-24-25(16-23)29-19-28-24)26(18-34-27)20-6-8-22(9-7-20)31-14-12-30(13-15-31)21-4-2-1-3-5-21/h1-11,16-17,19,26-27H,12-15,18H2,(H,28,29)
InChIKeyBCEVSJRHZJVXCC-UHFFFAOYSA-N
XLogP3.99
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(3H-benzimidazol-5-yl)-4-[3-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde
CID 174669969
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 50939051
(4R)-1-(3H-benzimidazol-5-yl)-4-phenylazetidin-2-one
CID 138503619
(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
(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-chlorophenyl)-1,3-oxazolidin-2-one
CID 67036274
3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 67036550
(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 51029940
1-(3H-benzimidazol-5-yl)-5-(3-phenylphenyl)imidazolidin-2-one
CID 58229098

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde (CID 174669962) is 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde is O=CC1OCC(c2ccc(N3CCN(c4ccccc4)CC3)cc2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is BCEVSJRHZJVXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c33-17-27-32(23-10-11-24-25(16-23)29-19-28-24)26(18-34-27)20-6-8-22(9-7-20)31-14-12-30(13-15-31)21-4-2-1-3-5-21/h1-11,16-17,19,26-27H,12-15,18H2,(H,28,29).
What are the key properties of 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde?
3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 453.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174669962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).