N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide

C18H24N2OS — CID 86883971

IUPACN-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESCC(C)(C)SCCNC(=O)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H24N2OS/c1-18(2,3)22-13-10-19-17(21)14-15-6-8-16(9-7-15)20-11-4-5-12-20/h4-9,11-12H,10,13-14H2,1-3H3,(H,19,21)
InChIKeyLCVRTPJJNFSWPF-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.67
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide

N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide (PubChem CID 86883971) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide
PubChem CID86883971
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC NameN-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide
SMILESCC(C)(C)SCCNC(=O)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H24N2OS/c1-18(2,3)22-13-10-19-17(21)14-15-6-8-16(9-7-15)20-11-4-5-12-20/h4-9,11-12H,10,13-14H2,1-3H3,(H,19,21)
InChIKeyLCVRTPJJNFSWPF-UHFFFAOYSA-N
XLogP3.67
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(4-pyrrol-1-ylphenyl)acetamide
CID 47172440
N-prop-2-ynyl-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46407605
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 172615647
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46408847
N-(2-tert-butylsulfanylethyl)-2-quinolin-3-ylacetamide
CID 99629161
2-(4-pyrrol-1-ylphenyl)acetamide
CID 47168980
N-[2-[(2R)-oxolan-2-yl]ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 94821980
N-(2-tert-butylsulfanylethyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2288011
N-(cyclohexylmethyl)-2-(4-pyrrol-1-ylphenyl)acetamide
CID 43071662
N-[(4-pyrrolidin-1-ylphenyl)methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 35619356
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide
CID 108542314

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide (CID 86883971) is N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide is CC(C)(C)SCCNC(=O)Cc1ccc(-n2cccc2)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide?
The InChIKey is LCVRTPJJNFSWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-18(2,3)22-13-10-19-17(21)14-15-6-8-16(9-7-15)20-11-4-5-12-20/h4-9,11-12H,10,13-14H2,1-3H3,(H,19,21).
What are the key properties of N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide?
N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide has a molecular weight of 316.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-2-(4-pyrrol-1-ylphenyl)acetamide is sourced from PubChem (CID 86883971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).