2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

C24H20ClN3O4S — CID 134823400

IUPAC2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESNC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(C5=CSCC=C5)c(Cl)c4)n3)ccc2o1
InChIInChI=1S/C24H20ClN3O4S/c25-19-9-15(3-5-18(19)16-2-1-7-33-11-16)23-27-22(28-32-23)14-4-6-20-17(8-14)10-21(31-20)24(26,12-29)13-30/h1-6,8-11,29-30H,7,12-13,26H2
InChIKeySKNVAHNQTIXNJG-UHFFFAOYSA-N
MW481.96 g/mol
LogP4.59
Rot. Bonds6

About 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol

2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (PubChem CID 134823400) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
PubChem CID134823400
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol
SMILESNC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(C5=CSCC=C5)c(Cl)c4)n3)ccc2o1
InChIInChI=1S/C24H20ClN3O4S/c25-19-9-15(3-5-18(19)16-2-1-7-33-11-16)23-27-22(28-32-23)14-4-6-20-17(8-14)10-21(31-20)24(26,12-29)13-30/h1-6,8-11,29-30H,7,12-13,26H2
InChIKeySKNVAHNQTIXNJG-UHFFFAOYSA-N
XLogP4.59
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol (CID 134823400) is 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is NC(CO)(CO)c1cc2cc(-c3noc(-c4ccc(C5=CSCC=C5)c(Cl)c4)n3)ccc2o1.
What is the InChIKey of 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
The InChIKey is SKNVAHNQTIXNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c25-19-9-15(3-5-18(19)16-2-1-7-33-11-16)23-27-22(28-32-23)14-4-6-20-17(8-14)10-21(31-20)24(26,12-29)13-30/h1-6,8-11,29-30H,7,12-13,26H2.
What are the key properties of 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol?
2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol has a molecular weight of 481.96 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-[5-[3-chloro-4-(2H-thiopyran-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]propane-1,3-diol is sourced from PubChem (CID 134823400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).