N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide

C24H30N2O5S2 — CID 139715075

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3cscn3)c2)C2CC2)=C1O
InChIInChI=1S/C24H30N2O5S2/c1-4-11-24(12-5-2)22(27)21(23(28)31-24)20(16-9-10-16)17-7-6-8-18(13-17)26(3)33(29,30)19-14-32-15-25-19/h6-8,13-16,20,27H,4-5,9-12H2,1-3H3
InChIKeyAVJWMHIAZBRVPK-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.17
Rot. Bonds10

About N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide (PubChem CID 139715075) has the molecular formula C24H30N2O5S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide
PubChem CID139715075
Molecular FormulaC24H30N2O5S2
Molecular Weight490.65 g/mol
Exact Mass490.16
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3cscn3)c2)C2CC2)=C1O
InChIInChI=1S/C24H30N2O5S2/c1-4-11-24(12-5-2)22(27)21(23(28)31-24)20(16-9-10-16)17-7-6-8-18(13-17)26(3)33(29,30)19-14-32-15-25-19/h6-8,13-16,20,27H,4-5,9-12H2,1-3H3
InChIKeyAVJWMHIAZBRVPK-UHFFFAOYSA-N
XLogP5.17
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide (CID 139715075) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide is CCCC1(CCC)OC(=O)C(C(c2cccc(N(C)S(=O)(=O)c3cscn3)c2)C2CC2)=C1O.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide?
The InChIKey is AVJWMHIAZBRVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S2/c1-4-11-24(12-5-2)22(27)21(23(28)31-24)20(16-9-10-16)17-7-6-8-18(13-17)26(3)33(29,30)19-14-32-15-25-19/h6-8,13-16,20,27H,4-5,9-12H2,1-3H3.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide has a molecular weight of 490.65 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-N-methyl-1,3-thiazole-4-sulfonamide is sourced from PubChem (CID 139715075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).