3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one

C28H28N4O2S — CID 14013182

IUPAC3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CCN1CCC(Cc2nc3ccccc3n2Cc2cscn2)CC1
InChIInChI=1S/C28H28N4O2S/c33-28-22(16-21-5-1-4-8-26(21)34-28)11-14-31-12-9-20(10-13-31)15-27-30-24-6-2-3-7-25(24)32(27)17-23-18-35-19-29-23/h1-8,16,18-20H,9-15,17H2
InChIKeyPVZJHXRZJGFENY-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.14
Rot. Bonds7

About 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one

3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one (PubChem CID 14013182) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one
PubChem CID14013182
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC Name3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1CCN1CCC(Cc2nc3ccccc3n2Cc2cscn2)CC1
InChIInChI=1S/C28H28N4O2S/c33-28-22(16-21-5-1-4-8-26(21)34-28)11-14-31-12-9-20(10-13-31)15-27-30-24-6-2-3-7-25(24)32(27)17-23-18-35-19-29-23/h1-8,16,18-20H,9-15,17H2
InChIKeyPVZJHXRZJGFENY-UHFFFAOYSA-N
XLogP5.14
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one?
The IUPAC name of 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one (CID 14013182) is 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one.
What is the SMILES notation for 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one?
The canonical SMILES for 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one is O=c1oc2ccccc2cc1CCN1CCC(Cc2nc3ccccc3n2Cc2cscn2)CC1.
What is the InChIKey of 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one?
The InChIKey is PVZJHXRZJGFENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c33-28-22(16-21-5-1-4-8-26(21)34-28)11-14-31-12-9-20(10-13-31)15-27-30-24-6-2-3-7-25(24)32(27)17-23-18-35-19-29-23/h1-8,16,18-20H,9-15,17H2.
What are the key properties of 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one?
3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one has a molecular weight of 484.63 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]chromen-2-one is sourced from PubChem (CID 14013182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).