2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride

C17H29Cl2N3OS — CID 24845303

IUPAC2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride
SMILESCC1(C)C=C(C(=O)NCCCNCc2ccsc2)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C17H27N3OS.2ClH/c1-16(2)10-14(17(3,4)20-16)15(21)19-8-5-7-18-11-13-6-9-22-12-13;;/h6,9-10,12,18,20H,5,7-8,11H2,1-4H3,(H,19,21);2*1H
InChIKeyJQPKGGUJAAVUDO-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.27
Rot. Bonds7

About 2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride

2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride (PubChem CID 24845303) has the molecular formula C17H29Cl2N3OS and a molecular weight of 394.41 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride
PubChem CID24845303
Molecular FormulaC17H29Cl2N3OS
Molecular Weight394.41 g/mol
Exact Mass393.14
IUPAC Name2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride
SMILESCC1(C)C=C(C(=O)NCCCNCc2ccsc2)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C17H27N3OS.2ClH/c1-16(2)10-14(17(3,4)20-16)15(21)19-8-5-7-18-11-13-6-9-22-12-13;;/h6,9-10,12,18,20H,5,7-8,11H2,1-4H3,(H,19,21);2*1H
InChIKeyJQPKGGUJAAVUDO-UHFFFAOYSA-N
XLogP3.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.27
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-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride?
The IUPAC name of 2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride (CID 24845303) is 2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride is CC1(C)C=C(C(=O)NCCCNCc2ccsc2)C(C)(C)N1.Cl.Cl.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride?
The InChIKey is JQPKGGUJAAVUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.2ClH/c1-16(2)10-14(17(3,4)20-16)15(21)19-8-5-7-18-11-13-6-9-22-12-13;;/h6,9-10,12,18,20H,5,7-8,11H2,1-4H3,(H,19,21);2*1H.
What are the key properties of 2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride?
2,2,5,5-tetramethyl-N-[3-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride has a molecular weight of 394.41 g/mol, XLogP of 3.27, 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-(thiophen-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 24845303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).