1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one

C26H28N4OS — CID 44524598

IUPAC1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CNCCCN5CCCC5=O)cc4)s3)nc12
InChIInChI=1S/C26H28N4OS/c1-18-5-2-6-21-25(18)29-26(28-21)23-13-12-22(32-23)20-10-8-19(9-11-20)17-27-14-4-16-30-15-3-7-24(30)31/h2,5-6,8-13,27H,3-4,7,14-17H2,1H3,(H,28,29)
InChIKeyLGDIRLCUNFEYJF-UHFFFAOYSA-N
MW444.60 g/mol
LogP5.37
Rot. Bonds8

About 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 44524598) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one
PubChem CID44524598
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CNCCCN5CCCC5=O)cc4)s3)nc12
InChIInChI=1S/C26H28N4OS/c1-18-5-2-6-21-25(18)29-26(28-21)23-13-12-22(32-23)20-10-8-19(9-11-20)17-27-14-4-16-30-15-3-7-24(30)31/h2,5-6,8-13,27H,3-4,7,14-17H2,1H3,(H,28,29)
InChIKeyLGDIRLCUNFEYJF-UHFFFAOYSA-N
XLogP5.37
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
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 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one (CID 44524598) is 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one is Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCCCN5CCCC5=O)cc4)s3)nc12.
What is the InChIKey of 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is LGDIRLCUNFEYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-5-2-6-21-25(18)29-26(28-21)23-13-12-22(32-23)20-10-8-19(9-11-20)17-27-14-4-16-30-15-3-7-24(30)31/h2,5-6,8-13,27H,3-4,7,14-17H2,1H3,(H,28,29).
What are the key properties of 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 444.60 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 44524598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).