2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

C15H22ClN3O2S — CID 56850516

IUPAC2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCc1cccs1
InChIInChI=1S/C15H21N3O2S.ClH/c19-14-13-6-3-9-17(13)15(20)18(14)8-2-1-7-16-11-12-5-4-10-21-12;/h4-5,10,13,16H,1-3,6-9,11H2;1H
InChIKeyDAIRZKTXXRKMIK-UHFFFAOYSA-N
MW343.88 g/mol
LogP2.47
Rot. Bonds7

About 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride

2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (PubChem CID 56850516) has the molecular formula C15H22ClN3O2S and a molecular weight of 343.88 g/mol. Its IUPAC name is 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
PubChem CID56850516
Molecular FormulaC15H22ClN3O2S
Molecular Weight343.88 g/mol
Exact Mass343.11
IUPAC Name2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
SMILESCl.O=C1C2CCCN2C(=O)N1CCCCNCc1cccs1
InChIInChI=1S/C15H21N3O2S.ClH/c19-14-13-6-3-9-17(13)15(20)18(14)8-2-1-7-16-11-12-5-4-10-21-12;/h4-5,10,13,16H,1-3,6-9,11H2;1H
InChIKeyDAIRZKTXXRKMIK-UHFFFAOYSA-N
XLogP2.47
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.88
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride (CID 56850516) is 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1cccs1.
What is the InChIKey of 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
The InChIKey is DAIRZKTXXRKMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.ClH/c19-14-13-6-3-9-17(13)15(20)18(14)8-2-1-7-16-11-12-5-4-10-21-12;/h4-5,10,13,16H,1-3,6-9,11H2;1H.
What are the key properties of 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride?
2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride has a molecular weight of 343.88 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-2-ylmethylamino)butyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride is sourced from PubChem (CID 56850516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).