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

C22H26N4O4S2 — CID 155124981

IUPACN-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(NS(=O)(=O)C4CC4)c2)C(=O)N(C(C)C2CC2)C3)s1
InChIInChI=1S/C22H26N4O4S2/c1-11-20(31-22(23-11)24-13(3)27)15-8-16-10-26(12(2)14-4-5-14)21(28)19(16)18(9-15)25-32(29,30)17-6-7-17/h8-9,12,14,17,25H,4-7,10H2,1-3H3,(H,23,24,27)
InChIKeyCHJGVMAJIMJZLF-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.74
Rot. Bonds7

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

N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 155124981) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID155124981
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC NameN-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(NS(=O)(=O)C4CC4)c2)C(=O)N(C(C)C2CC2)C3)s1
InChIInChI=1S/C22H26N4O4S2/c1-11-20(31-22(23-11)24-13(3)27)15-8-16-10-26(12(2)14-4-5-14)21(28)19(16)18(9-15)25-32(29,30)17-6-7-17/h8-9,12,14,17,25H,4-7,10H2,1-3H3,(H,23,24,27)
InChIKeyCHJGVMAJIMJZLF-UHFFFAOYSA-N
XLogP3.74
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propylsulfonylamino)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124984
N-[5-[2-(1-cyclopropylethyl)-7-(2-methoxyethylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155124967
N-[5-[2-(1-cyclopropylethyl)-4-(cyclopropylsulfonylamino)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810419
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 134163708
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfonimidoyl)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810415
N-[5-[2-(1-cyclopropylethyl)-1-oxo-7-(propan-2-ylsulfamoyl)-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 154982973
N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194287
N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194220
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-dimethylphosphoryl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 155194042
N-[5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-[(S)-propan-2-ylsulfinyl]-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810418
N-[5-[4-(cyclopropylsulfonylamino)-3-oxo-2-[(2S)-1,1,1-trifluoropropan-2-yl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 164810376
6-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-2-[(1S)-1-cyclopropylethyl]-N-methyl-3-oxo-1H-pyrrolo[3,4-c]pyridine-4-carboxamide
CID 155193989

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 155124981) is N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(=O)(=O)C4CC4)c2)C(=O)N(C(C)C2CC2)C3)s1.
What is the InChIKey of N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is CHJGVMAJIMJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-11-20(31-22(23-11)24-13(3)27)15-8-16-10-26(12(2)14-4-5-14)21(28)19(16)18(9-15)25-32(29,30)17-6-7-17/h8-9,12,14,17,25H,4-7,10H2,1-3H3,(H,23,24,27).
What are the key properties of N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-(1-cyclopropylethyl)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 474.61 g/mol, XLogP of 3.74, 7 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)-7-(cyclopropylsulfonylamino)-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155124981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).