1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea

C23H25FN6O3S — CID 89034827

IUPAC1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCOCc1cncc(-c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CF)n4)sc3c2)c1
InChIInChI=1S/C23H25FN6O3S/c1-23(2,13-24)20-28-19(30-33-20)6-7-26-21(31)29-22-27-17-5-4-15(9-18(17)34-22)16-8-14(12-32-3)10-25-11-16/h4-5,8-11H,6-7,12-13H2,1-3H3,(H2,26,27,29,31)
InChIKeyIXCDCXVIVYGHTR-UHFFFAOYSA-N
MW484.56 g/mol
LogP4.50
Rot. Bonds9

About 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea

1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 89034827) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
PubChem CID89034827
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCOCc1cncc(-c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CF)n4)sc3c2)c1
InChIInChI=1S/C23H25FN6O3S/c1-23(2,13-24)20-28-19(30-33-20)6-7-26-21(31)29-22-27-17-5-4-15(9-18(17)34-22)16-8-14(12-32-3)10-25-11-16/h4-5,8-11H,6-7,12-13H2,1-3H3,(H2,26,27,29,31)
InChIKeyIXCDCXVIVYGHTR-UHFFFAOYSA-N
XLogP4.50
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 89034827) is 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea is COCc1cncc(-c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CF)n4)sc3c2)c1.
What is the InChIKey of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is IXCDCXVIVYGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-23(2,13-24)20-28-19(30-33-20)6-7-26-21(31)29-22-27-17-5-4-15(9-18(17)34-22)16-8-14(12-32-3)10-25-11-16/h4-5,8-11H,6-7,12-13H2,1-3H3,(H2,26,27,29,31).
What are the key properties of 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?
1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 484.56 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]-3-[6-[5-(methoxymethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 89034827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).