N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide

C23H32N4O2SSi — CID 23652391

IUPACN-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
SMILESC[Si](C)(C)CCOCn1cccc1C(=O)NCCCc1cnc(Sc2ccccc2)[nH]1
InChIInChI=1S/C23H32N4O2SSi/c1-31(2,3)16-15-29-18-27-14-8-12-21(27)22(28)24-13-7-9-19-17-25-23(26-19)30-20-10-5-4-6-11-20/h4-6,8,10-12,14,17H,7,9,13,15-16,18H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyVZFXWSWUPOHXKX-UHFFFAOYSA-N
MW456.69 g/mol
LogP5.04
Rot. Bonds12

About N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide

N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide (PubChem CID 23652391) has the molecular formula C23H32N4O2SSi and a molecular weight of 456.69 g/mol. Its IUPAC name is N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
PubChem CID23652391
Molecular FormulaC23H32N4O2SSi
Molecular Weight456.69 g/mol
Exact Mass456.20
IUPAC NameN-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
SMILESC[Si](C)(C)CCOCn1cccc1C(=O)NCCCc1cnc(Sc2ccccc2)[nH]1
InChIInChI=1S/C23H32N4O2SSi/c1-31(2,3)16-15-29-18-27-14-8-12-21(27)22(28)24-13-7-9-19-17-25-23(26-19)30-20-10-5-4-6-11-20/h4-6,8,10-12,14,17H,7,9,13,15-16,18H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyVZFXWSWUPOHXKX-UHFFFAOYSA-N
XLogP5.04
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide (CID 23652391) is N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide is C[Si](C)(C)CCOCn1cccc1C(=O)NCCCc1cnc(Sc2ccccc2)[nH]1.
What is the InChIKey of N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?
The InChIKey is VZFXWSWUPOHXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2SSi/c1-31(2,3)16-15-29-18-27-14-8-12-21(27)22(28)24-13-7-9-19-17-25-23(26-19)30-20-10-5-4-6-11-20/h4-6,8,10-12,14,17H,7,9,13,15-16,18H2,1-3H3,(H,24,28)(H,25,26).
What are the key properties of N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide?
N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide has a molecular weight of 456.69 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-phenylsulfanyl-1H-imidazol-5-yl)propyl]-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 23652391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).