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

C26H28N4O6S3 — CID 166632388

IUPACN-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(S(C)(=O)=O)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C26H28N4O6S3/c1-14-24(37-26(27-14)28-16(3)31)18-11-19-13-30(15(2)17-5-6-17)25(32)23(19)22(12-18)39(35,36)29-20-7-9-21(10-8-20)38(4,33)34/h7-12,15,17,29H,5-6,13H2,1-4H3,(H,27,28,31)/t15-/m0/s1
InChIKeyNKNADNLRHUVIAR-HNNXBMFYSA-N
MW588.73 g/mol
LogP4.04
Rot. Bonds8

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

N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 166632388) has the molecular formula C26H28N4O6S3 and a molecular weight of 588.73 g/mol. Its IUPAC name is N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID166632388
Molecular FormulaC26H28N4O6S3
Molecular Weight588.73 g/mol
Exact Mass588.12
IUPAC NameN-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(S(C)(=O)=O)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIInChI=1S/C26H28N4O6S3/c1-14-24(37-26(27-14)28-16(3)31)18-11-19-13-30(15(2)17-5-6-17)25(32)23(19)22(12-18)39(35,36)29-20-7-9-21(10-8-20)38(4,33)34/h7-12,15,17,29H,5-6,13H2,1-4H3,(H,27,28,31)/t15-/m0/s1
InChIKeyNKNADNLRHUVIAR-HNNXBMFYSA-N
XLogP4.04
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.73
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 166632388) is N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(S(C)(=O)=O)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1.
What is the InChIKey of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is NKNADNLRHUVIAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28N4O6S3/c1-14-24(37-26(27-14)28-16(3)31)18-11-19-13-30(15(2)17-5-6-17)25(32)23(19)22(12-18)39(35,36)29-20-7-9-21(10-8-20)38(4,33)34/h7-12,15,17,29H,5-6,13H2,1-4H3,(H,27,28,31)/t15-/m0/s1.
What are the key properties of N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 588.73 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(4-methylsulfonylphenyl)sulfamoyl]-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 166632388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).