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

C21H23N7O4S — CID 89034691

IUPAC1-[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
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CO)n4)sc3n2)c1
InChIInChI=1S/C21H23N7O4S/c1-21(2,11-29)18-26-16(28-32-18)6-7-23-19(30)27-20-25-15-5-4-14(24-17(15)33-20)12-8-13(31-3)10-22-9-12/h4-5,8-10,29H,6-7,11H2,1-3H3,(H2,23,25,27,30)
InChIKeyHFLMONCHLIIDLI-UHFFFAOYSA-N
MW469.53 g/mol
LogP2.78
Rot. Bonds8

About 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

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 (PubChem CID 89034691) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID89034691
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Name1-[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
SMILESCOc1cncc(-c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CO)n4)sc3n2)c1
InChIInChI=1S/C21H23N7O4S/c1-21(2,11-29)18-26-16(28-32-18)6-7-23-19(30)27-20-25-15-5-4-14(24-17(15)33-20)12-8-13(31-3)10-22-9-12/h4-5,8-10,29H,6-7,11H2,1-3H3,(H2,23,25,27,30)
InChIKeyHFLMONCHLIIDLI-UHFFFAOYSA-N
XLogP2.78
TPSA148.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cncc(-c2ccc3nc(NC(=O)NCCc4noc(C(C)(C)CO)n4)sc3n2)c1.
What is the InChIKey of 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?
The InChIKey is HFLMONCHLIIDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-21(2,11-29)18-26-16(28-32-18)6-7-23-19(30)27-20-25-15-5-4-14(24-17(15)33-20)12-8-13(31-3)10-22-9-12/h4-5,8-10,29H,6-7,11H2,1-3H3,(H2,23,25,27,30).
What are the key properties of 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?
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 has a molecular weight of 469.53 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89034691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).