[2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone

C31H35FN4O2S — CID 67157793

IUPAC[2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone
SMILESCN(C)CCCOc1cccc(-c2sccc2C(=O)N2CCCCC2Cc2ncc(-c3ccc(F)cc3)[nH]2)c1
InChIInChI=1S/C31H35FN4O2S/c1-35(2)15-6-17-38-26-9-5-7-23(19-26)30-27(14-18-39-30)31(37)36-16-4-3-8-25(36)20-29-33-21-28(34-29)22-10-12-24(32)13-11-22/h5,7,9-14,18-19,21,25H,3-4,6,8,15-17,20H2,1-2H3,(H,33,34)
InChIKeyAQOQMGJNTOKMNQ-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.51
Rot. Bonds10

About [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone

[2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 67157793) has the molecular formula C31H35FN4O2S and a molecular weight of 546.71 g/mol. Its IUPAC name is [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone
PubChem CID67157793
Molecular FormulaC31H35FN4O2S
Molecular Weight546.71 g/mol
Exact Mass546.25
IUPAC Name[2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone
SMILESCN(C)CCCOc1cccc(-c2sccc2C(=O)N2CCCCC2Cc2ncc(-c3ccc(F)cc3)[nH]2)c1
InChIInChI=1S/C31H35FN4O2S/c1-35(2)15-6-17-38-26-9-5-7-23(19-26)30-27(14-18-39-30)31(37)36-16-4-3-8-25(36)20-29-33-21-28(34-29)22-10-12-24(32)13-11-22/h5,7,9-14,18-19,21,25H,3-4,6,8,15-17,20H2,1-2H3,(H,33,34)
InChIKeyAQOQMGJNTOKMNQ-UHFFFAOYSA-N
XLogP6.51
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone (CID 67157793) is [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone is CN(C)CCCOc1cccc(-c2sccc2C(=O)N2CCCCC2Cc2ncc(-c3ccc(F)cc3)[nH]2)c1.
What is the InChIKey of [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is AQOQMGJNTOKMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2S/c1-35(2)15-6-17-38-26-9-5-7-23(19-26)30-27(14-18-39-30)31(37)36-16-4-3-8-25(36)20-29-33-21-28(34-29)22-10-12-24(32)13-11-22/h5,7,9-14,18-19,21,25H,3-4,6,8,15-17,20H2,1-2H3,(H,33,34).
What are the key properties of [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone?
[2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 546.71 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(dimethylamino)propoxy]phenyl]thiophen-3-yl]-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 67157793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).