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

C23H26N6O4S — CID 89034294

IUPAC1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(OCCO)c4)cc3s2)no1
InChIInChI=1S/C23H26N6O4S/c1-23(2,3)20-27-19(29-33-20)6-7-25-21(31)28-22-26-17-5-4-14(11-18(17)34-22)15-10-16(13-24-12-15)32-9-8-30/h4-5,10-13,30H,6-9H2,1-3H3,(H2,25,26,28,31)
InChIKeyZNGCVZPZWOOYED-UHFFFAOYSA-N
MW482.57 g/mol
LogP3.77
Rot. Bonds8

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

1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 89034294) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
PubChem CID89034294
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(OCCO)c4)cc3s2)no1
InChIInChI=1S/C23H26N6O4S/c1-23(2,3)20-27-19(29-33-20)6-7-25-21(31)28-22-26-17-5-4-14(11-18(17)34-22)15-10-16(13-24-12-15)32-9-8-30/h4-5,10-13,30H,6-9H2,1-3H3,(H2,25,26,28,31)
InChIKeyZNGCVZPZWOOYED-UHFFFAOYSA-N
XLogP3.77
TPSA135.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 89034231
1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 89034494
1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 89034399
1-[2-(5-tert-butyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
CID 89034226
1-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[5-(5-methoxy-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 89034691
1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 87562459
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
1-[6-[6-(hydroxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]-3-[2-[5-[5-[3-[2-[[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2,5-dimethylhexan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 90947533
1-(6-bromo-1,3-benzothiazol-2-yl)-3-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 87562036
1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(5-methylsulfonyl-2,3-dihydropyridin-3-yl)-1,3-benzothiazol-2-yl]urea
CID 90890970
4-[[6-[[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]amino]-2-pyridinyl]amino]cyclohexan-1-ol
CID 53380660
1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-1,3-benzothiazol-2-yl]urea
CID 89034341

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 89034294) is 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea is CC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4cncc(OCCO)c4)cc3s2)no1.
What is the InChIKey of 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is ZNGCVZPZWOOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-23(2,3)20-27-19(29-33-20)6-7-25-21(31)28-22-26-17-5-4-14(11-18(17)34-22)15-10-16(13-24-12-15)32-9-8-30/h4-5,10-13,30H,6-9H2,1-3H3,(H2,25,26,28,31).
What are the key properties of 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?
1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 482.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-[5-(2-hydroxyethoxy)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 89034294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).