1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea

C21H22N6O2S — CID 89034251

IUPAC1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
SMILESCC(C)(C)c1nnc(CCNC(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)o1
InChIInChI=1S/C21H22N6O2S/c1-21(2,3)18-27-26-17(29-18)8-10-23-19(28)25-20-24-15-7-6-13(11-16(15)30-20)14-5-4-9-22-12-14/h4-7,9,11-12H,8,10H2,1-3H3,(H2,23,24,25,28)
InChIKeyLDUOKEYJFSYTTO-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.40
Rot. Bonds5

About 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea

1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 89034251) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
PubChem CID89034251
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea
SMILESCC(C)(C)c1nnc(CCNC(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)o1
InChIInChI=1S/C21H22N6O2S/c1-21(2,3)18-27-26-17(29-18)8-10-23-19(28)25-20-24-15-7-6-13(11-16(15)30-20)14-5-4-9-22-12-14/h4-7,9,11-12H,8,10H2,1-3H3,(H2,23,24,25,28)
InChIKeyLDUOKEYJFSYTTO-UHFFFAOYSA-N
XLogP4.40
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea (CID 89034251) is 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea is CC(C)(C)c1nnc(CCNC(=O)Nc2nc3ccc(-c4cccnc4)cc3s2)o1.
What is the InChIKey of 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is LDUOKEYJFSYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-21(2,3)18-27-26-17(29-18)8-10-23-19(28)25-20-24-15-7-6-13(11-16(15)30-20)14-5-4-9-22-12-14/h4-7,9,11-12H,8,10H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea?
1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 422.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 89034251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).