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

C22H26N6O4S2 — CID 90890970

IUPAC1-[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
SMILESCC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(C4C=C(S(C)(=O)=O)C=NC4)cc3s2)no1
InChIInChI=1S/C22H26N6O4S2/c1-22(2,3)19-26-18(28-32-19)7-8-24-20(29)27-21-25-16-6-5-13(10-17(16)33-21)14-9-15(12-23-11-14)34(4,30)31/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H2,24,25,27,29)
InChIKeyYEBJBRMZRZVQDU-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.44
Rot. Bonds6

About 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

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 (PubChem CID 90890970) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90890970
Molecular FormulaC22H26N6O4S2
Molecular Weight502.62 g/mol
Exact Mass502.15
IUPAC Name1-[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
SMILESCC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(C4C=C(S(C)(=O)=O)C=NC4)cc3s2)no1
InChIInChI=1S/C22H26N6O4S2/c1-22(2,3)19-26-18(28-32-19)7-8-24-20(29)27-21-25-16-6-5-13(10-17(16)33-21)14-9-15(12-23-11-14)34(4,30)31/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H2,24,25,27,29)
InChIKeyYEBJBRMZRZVQDU-UHFFFAOYSA-N
XLogP3.44
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(C4C=C(S(C)(=O)=O)C=NC4)cc3s2)no1.
What is the InChIKey of 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?
The InChIKey is YEBJBRMZRZVQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c1-22(2,3)19-26-18(28-32-19)7-8-24-20(29)27-21-25-16-6-5-13(10-17(16)33-21)14-9-15(12-23-11-14)34(4,30)31/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H2,24,25,27,29).
What are the key properties of 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?
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 has a molecular weight of 502.62 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 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-methylsulfonyl-2,3-dihydropyridin-3-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 90890970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).