(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate

C27H31N5O6S — CID 24652592

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
SMILESCCCCn1c(CCC(=O)OCc2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C27H31N5O6S/c1-2-3-13-32-23-10-9-21(39(34,35)31-14-16-36-17-15-31)18-22(23)28-24(32)11-12-26(33)37-19-25-29-30-27(38-25)20-7-5-4-6-8-20/h4-10,18H,2-3,11-17,19H2,1H3
InChIKeyJOIAAPPEHINWMH-UHFFFAOYSA-N
MW553.64 g/mol
LogP3.58
Rot. Bonds11

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate (PubChem CID 24652592) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
PubChem CID24652592
Molecular FormulaC27H31N5O6S
Molecular Weight553.64 g/mol
Exact Mass553.20
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
SMILESCCCCn1c(CCC(=O)OCc2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C27H31N5O6S/c1-2-3-13-32-23-10-9-21(39(34,35)31-14-16-36-17-15-31)18-22(23)28-24(32)11-12-26(33)37-19-25-29-30-27(38-25)20-7-5-4-6-8-20/h4-10,18H,2-3,11-17,19H2,1H3
InChIKeyJOIAAPPEHINWMH-UHFFFAOYSA-N
XLogP3.58
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
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(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)methyl 2-methylpropanoate
CID 7765982
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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate (CID 24652592) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate is CCCCn1c(CCC(=O)OCc2nnc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
The InChIKey is JOIAAPPEHINWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-2-3-13-32-23-10-9-21(39(34,35)31-14-16-36-17-15-31)18-22(23)28-24(32)11-12-26(33)37-19-25-29-30-27(38-25)20-7-5-4-6-8-20/h4-10,18H,2-3,11-17,19H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate has a molecular weight of 553.64 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate is sourced from PubChem (CID 24652592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).