2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide

C22H27N3O2S — CID 24631881

IUPAC2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
SMILESCc1cccc(OCCCNC(=O)Cn2c(C)cc(-c3csc(C)n3)c2C)c1
InChIInChI=1S/C22H27N3O2S/c1-15-7-5-8-19(11-15)27-10-6-9-23-22(26)13-25-16(2)12-20(17(25)3)21-14-28-18(4)24-21/h5,7-8,11-12,14H,6,9-10,13H2,1-4H3,(H,23,26)
InChIKeyROYCUWPMULDJAH-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.43
Rot. Bonds8

About 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide (PubChem CID 24631881) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
PubChem CID24631881
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
SMILESCc1cccc(OCCCNC(=O)Cn2c(C)cc(-c3csc(C)n3)c2C)c1
InChIInChI=1S/C22H27N3O2S/c1-15-7-5-8-19(11-15)27-10-6-9-23-22(26)13-25-16(2)12-20(17(25)3)21-14-28-18(4)24-21/h5,7-8,11-12,14H,6,9-10,13H2,1-4H3,(H,23,26)
InChIKeyROYCUWPMULDJAH-UHFFFAOYSA-N
XLogP4.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 24631847
N-(cyclobutylmethyl)-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetamide
CID 38653658
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 24631708
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 24631725
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 24686776
N-[2-(3-methylphenoxy)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27859340
N'-(4-bromophenyl)-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetohydrazide
CID 75402686
2-(4-methyl-2-oxo-1-pyridinyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 71968867
N-butyl-2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 17031952
2-(2,6-dimethylmorpholin-4-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87012344
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 47014235

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide (CID 24631881) is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide.
What is the SMILES notation for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The canonical SMILES for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide is Cc1cccc(OCCCNC(=O)Cn2c(C)cc(-c3csc(C)n3)c2C)c1.
What is the InChIKey of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide?
The InChIKey is ROYCUWPMULDJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-7-5-8-19(11-15)27-10-6-9-23-22(26)13-25-16(2)12-20(17(25)3)21-14-28-18(4)24-21/h5,7-8,11-12,14H,6,9-10,13H2,1-4H3,(H,23,26).
What are the key properties of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide?
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide has a molecular weight of 397.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide is sourced from PubChem (CID 24631881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).