3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C21H21N5O4S — CID 47094529

IUPAC3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=C(CCn1nc(-c2cccs2)oc1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H21N5O4S/c27-18(9-12-25-21(29)30-19(23-25)17-6-3-13-31-17)24-10-7-14(8-11-24)26-16-5-2-1-4-15(16)22-20(26)28/h1-6,13-14H,7-12H2,(H,22,28)
InChIKeyKJQLQEHCBGERSG-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.46
Rot. Bonds5

About 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 47094529) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
PubChem CID47094529
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
SMILESO=C(CCn1nc(-c2cccs2)oc1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C21H21N5O4S/c27-18(9-12-25-21(29)30-19(23-25)17-6-3-13-31-17)24-10-7-14(8-11-24)26-16-5-2-1-4-15(16)22-20(26)28/h1-6,13-14H,7-12H2,(H,22,28)
InChIKeyKJQLQEHCBGERSG-UHFFFAOYSA-N
XLogP2.46
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 47094529) is 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is O=C(CCn1nc(-c2cccs2)oc1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
The InChIKey is KJQLQEHCBGERSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c27-18(9-12-25-21(29)30-19(23-25)17-6-3-13-31-17)24-10-7-14(8-11-24)26-16-5-2-1-4-15(16)22-20(26)28/h1-6,13-14H,7-12H2,(H,22,28).
What are the key properties of 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?
3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 439.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 47094529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).