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

C21H25N3O2S2 — CID 155194287

IUPACN-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCCSc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C21H25N3O2S2/c1-5-27-17-9-15(19-11(2)22-21(28-19)23-13(4)25)8-16-10-24(20(26)18(16)17)12(3)14-6-7-14/h8-9,12,14H,5-7,10H2,1-4H3,(H,22,23,25)
InChIKeyRMRZURVKZIYXML-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.94
Rot. Bonds6

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

N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 155194287) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID155194287
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCCSc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2
InChIInChI=1S/C21H25N3O2S2/c1-5-27-17-9-15(19-11(2)22-21(28-19)23-13(4)25)8-16-10-24(20(26)18(16)17)12(3)14-6-7-14/h8-9,12,14H,5-7,10H2,1-4H3,(H,22,23,25)
InChIKeyRMRZURVKZIYXML-UHFFFAOYSA-N
XLogP4.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 155194287) is N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-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-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CCSc1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2.
What is the InChIKey of N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is RMRZURVKZIYXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-5-27-17-9-15(19-11(2)22-21(28-19)23-13(4)25)8-16-10-24(20(26)18(16)17)12(3)14-6-7-14/h8-9,12,14H,5-7,10H2,1-4H3,(H,22,23,25).
What are the key properties of N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 415.58 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1-cyclopropylethyl)-7-ethylsulfanyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155194287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).