N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C22H28N4O4S2 — CID 155124984

IUPACN-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C22H28N4O4S2/c1-5-8-32(29,30)25-18-10-16(20-12(2)23-22(31-20)24-14(4)27)9-17-11-26(21(28)19(17)18)13(3)15-6-7-15/h9-10,13,15,25H,5-8,11H2,1-4H3,(H,23,24,27)
InChIKeyXYBWLKSKPRPPLU-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.98
Rot. Bonds8

About N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 155124984) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID155124984
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC NameN-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C22H28N4O4S2/c1-5-8-32(29,30)25-18-10-16(20-12(2)23-22(31-20)24-14(4)27)9-17-11-26(21(28)19(17)18)13(3)15-6-7-15/h9-10,13,15,25H,5-8,11H2,1-4H3,(H,23,24,27)
InChIKeyXYBWLKSKPRPPLU-UHFFFAOYSA-N
XLogP3.98
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 155124984) is N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CCCS(=O)(=O)Nc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2.
What is the InChIKey of N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is XYBWLKSKPRPPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-5-8-32(29,30)25-18-10-16(20-12(2)23-22(31-20)24-14(4)27)9-17-11-26(21(28)19(17)18)13(3)15-6-7-15/h9-10,13,15,25H,5-8,11H2,1-4H3,(H,23,24,27).
What are the key properties of N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 476.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155124984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).