3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide

C24H26N6O4S2 — CID 89034241

IUPAC3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1nc(C2CCN(C(=O)Nc3nc4ccc(-c5cncc(S(C)(=O)=O)c5)cc4s3)C2)no1
InChIInChI=1S/C24H26N6O4S2/c1-24(2,3)21-27-20(29-34-21)15-7-8-30(13-15)23(31)28-22-26-18-6-5-14(10-19(18)35-22)16-9-17(12-25-11-16)36(4,32)33/h5-6,9-12,15H,7-8,13H2,1-4H3,(H,26,28,31)
InChIKeyWYGYZOZMAAXABM-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.46
Rot. Bonds4

About 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide

3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 89034241) has the molecular formula C24H26N6O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID89034241
Molecular FormulaC24H26N6O4S2
Molecular Weight526.64 g/mol
Exact Mass526.15
IUPAC Name3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1nc(C2CCN(C(=O)Nc3nc4ccc(-c5cncc(S(C)(=O)=O)c5)cc4s3)C2)no1
InChIInChI=1S/C24H26N6O4S2/c1-24(2,3)21-27-20(29-34-21)15-7-8-30(13-15)23(31)28-22-26-18-6-5-14(10-19(18)35-22)16-9-17(12-25-11-16)36(4,32)33/h5-6,9-12,15H,7-8,13H2,1-4H3,(H,26,28,31)
InChIKeyWYGYZOZMAAXABM-UHFFFAOYSA-N
XLogP4.46
TPSA131.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide (CID 89034241) is 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide is CC(C)(C)c1nc(C2CCN(C(=O)Nc3nc4ccc(-c5cncc(S(C)(=O)=O)c5)cc4s3)C2)no1.
What is the InChIKey of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is WYGYZOZMAAXABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S2/c1-24(2,3)21-27-20(29-34-21)15-7-8-30(13-15)23(31)28-22-26-18-6-5-14(10-19(18)35-22)16-9-17(12-25-11-16)36(4,32)33/h5-6,9-12,15H,7-8,13H2,1-4H3,(H,26,28,31).
What are the key properties of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide?
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-[6-(5-methylsulfonyl-3-pyridinyl)-1,3-benzothiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 89034241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).