2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide

C18H27N3O2S — CID 14306910

IUPAC2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCNC(=O)Cc2cccs2)C(C)(C)N1
InChIInChI=1S/C18H27N3O2S/c1-17(2)12-14(18(3,4)21-17)16(23)20-9-6-8-19-15(22)11-13-7-5-10-24-13/h5,7,10,12,21H,6,8-9,11H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyZLIGHXZVSYWMAA-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.00
Rot. Bonds7

About 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide

2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide (PubChem CID 14306910) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide
PubChem CID14306910
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide
SMILESCC1(C)C=C(C(=O)NCCCNC(=O)Cc2cccs2)C(C)(C)N1
InChIInChI=1S/C18H27N3O2S/c1-17(2)12-14(18(3,4)21-17)16(23)20-9-6-8-19-15(22)11-13-7-5-10-24-13/h5,7,10,12,21H,6,8-9,11H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyZLIGHXZVSYWMAA-UHFFFAOYSA-N
XLogP2.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide (CID 14306910) is 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide is CC1(C)C=C(C(=O)NCCCNC(=O)Cc2cccs2)C(C)(C)N1.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide?
The InChIKey is ZLIGHXZVSYWMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-17(2)12-14(18(3,4)21-17)16(23)20-9-6-8-19-15(22)11-13-7-5-10-24-13/h5,7,10,12,21H,6,8-9,11H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide?
2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-N-[3-[(2-thiophen-2-ylacetyl)amino]propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 14306910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).