3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide

C23H25ClN2O4S2 — CID 175748580

IUPAC3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide
SMILESCC(C)(c1cc(C2CC3(CC(c4nc5cc(Cl)ccc5s4)C3)C2)c(C(N)=O)o1)S(C)(=O)=O
InChIInChI=1S/C23H25ClN2O4S2/c1-22(2,32(3,28)29)18-7-15(19(30-18)20(25)27)12-8-23(9-12)10-13(11-23)21-26-16-6-14(24)4-5-17(16)31-21/h4-7,12-13H,8-11H2,1-3H3,(H2,25,27)
InChIKeyKDAYYLCOKQCLPG-UHFFFAOYSA-N
MW493.05 g/mol
LogP5.36
Rot. Bonds5

About 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide

3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide (PubChem CID 175748580) has the molecular formula C23H25ClN2O4S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide
PubChem CID175748580
Molecular FormulaC23H25ClN2O4S2
Molecular Weight493.05 g/mol
Exact Mass492.09
IUPAC Name3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide
SMILESCC(C)(c1cc(C2CC3(CC(c4nc5cc(Cl)ccc5s4)C3)C2)c(C(N)=O)o1)S(C)(=O)=O
InChIInChI=1S/C23H25ClN2O4S2/c1-22(2,32(3,28)29)18-7-15(19(30-18)20(25)27)12-8-23(9-12)10-13(11-23)21-26-16-6-14(24)4-5-17(16)31-21/h4-7,12-13H,8-11H2,1-3H3,(H2,25,27)
InChIKeyKDAYYLCOKQCLPG-UHFFFAOYSA-N
XLogP5.36
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide?
The IUPAC name of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide (CID 175748580) is 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide.
What is the SMILES notation for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide?
The canonical SMILES for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide is CC(C)(c1cc(C2CC3(CC(c4nc5cc(Cl)ccc5s4)C3)C2)c(C(N)=O)o1)S(C)(=O)=O.
What is the InChIKey of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide?
The InChIKey is KDAYYLCOKQCLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S2/c1-22(2,32(3,28)29)18-7-15(19(30-18)20(25)27)12-8-23(9-12)10-13(11-23)21-26-16-6-14(24)4-5-17(16)31-21/h4-7,12-13H,8-11H2,1-3H3,(H2,25,27).
What are the key properties of 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide?
3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide is sourced from PubChem (CID 175748580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).