pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde

C134H149F5N20O4S5 — CID 173410502

IUPACpentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde
SMILESCc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.O=CC=O.O=CC=O
InChIInChI=1S/5C26H29FN4S.2C2H2O2/c5*1-19-28-23(18-32-19)12-15-30-13-10-20(11-14-30)16-26-29-24-4-2-3-5-25(24)31(26)17-21-6-8-22(27)9-7-21;2*3-1-2-4/h5*2-9,18,20H,10-17H2,1H3;2*1-2H
InChIKeyWHAIBXIENOIYLE-UHFFFAOYSA-N
MW2359.13 g/mol
LogP26.20
Rot. Bonds37

About pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde

pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde (PubChem CID 173410502) has the molecular formula C134H149F5N20O4S5 and a molecular weight of 2359.13 g/mol. Its IUPAC name is pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde.

Molecular Properties

Compound Namepentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde
PubChem CID173410502
Molecular FormulaC134H149F5N20O4S5
Molecular Weight2359.13 g/mol
Exact Mass2357.06
IUPAC Namepentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde
SMILESCc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.O=CC=O.O=CC=O
InChIInChI=1S/5C26H29FN4S.2C2H2O2/c5*1-19-28-23(18-32-19)12-15-30-13-10-20(11-14-30)16-26-29-24-4-2-3-5-25(24)31(26)17-21-6-8-22(27)9-7-21;2*3-1-2-4/h5*2-9,18,20H,10-17H2,1H3;2*1-2H
InChIKeyWHAIBXIENOIYLE-UHFFFAOYSA-N
XLogP26.20
TPSA238.03 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds37
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002359.13
LogP ≤ 526.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde?
The IUPAC name of pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde (CID 173410502) is pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde.
What is the SMILES notation for pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde?
The canonical SMILES for pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde is Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.Cc1nc(CCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cs1.O=CC=O.O=CC=O.
What is the InChIKey of pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde?
The InChIKey is WHAIBXIENOIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/5C26H29FN4S.2C2H2O2/c5*1-19-28-23(18-32-19)12-15-30-13-10-20(11-14-30)16-26-29-24-4-2-3-5-25(24)31(26)17-21-6-8-22(27)9-7-21;2*3-1-2-4/h5*2-9,18,20H,10-17H2,1H3;2*1-2H.
What are the key properties of pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde?
pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde has a molecular weight of 2359.13 g/mol, XLogP of 26.20, 37 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-2-methyl-1,3-thiazole);oxaldehyde is sourced from PubChem (CID 173410502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).