bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride

C56H76Cl4F2N8O3S2 — CID 173285958

IUPACbis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride
SMILESCC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1.CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C28H35FN4OS.4ClH.H2O/c2*1-21-32(27(34)28(2,3)35-21)15-7-6-14-30-16-18-31(19-17-30)26-20-33(23-12-10-22(29)11-13-23)25-9-5-4-8-24(25)26;;;;;/h2*4-5,8-13,20-21H,6-7,14-19H2,1-3H3;4*1H;1H2
InChIKeyQVKSKVUYOUQAJU-UHFFFAOYSA-N
MW1153.22 g/mol
LogP11.61
Rot. Bonds14

About bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride

bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride (PubChem CID 173285958) has the molecular formula C56H76Cl4F2N8O3S2 and a molecular weight of 1153.22 g/mol. Its IUPAC name is bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride
PubChem CID173285958
Molecular FormulaC56H76Cl4F2N8O3S2
Molecular Weight1153.22 g/mol
Exact Mass1150.42
IUPAC Namebis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride
SMILESCC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1.CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C28H35FN4OS.4ClH.H2O/c2*1-21-32(27(34)28(2,3)35-21)15-7-6-14-30-16-18-31(19-17-30)26-20-33(23-12-10-22(29)11-13-23)25-9-5-4-8-24(25)26;;;;;/h2*4-5,8-13,20-21H,6-7,14-19H2,1-3H3;4*1H;1H2
InChIKeyQVKSKVUYOUQAJU-UHFFFAOYSA-N
XLogP11.61
TPSA94.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.22
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride?
The IUPAC name of bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride (CID 173285958) is bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride?
The canonical SMILES for bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride is CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1.CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride?
The InChIKey is QVKSKVUYOUQAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H35FN4OS.4ClH.H2O/c2*1-21-32(27(34)28(2,3)35-21)15-7-6-14-30-16-18-31(19-17-30)26-20-33(23-12-10-22(29)11-13-23)25-9-5-4-8-24(25)26;;;;;/h2*4-5,8-13,20-21H,6-7,14-19H2,1-3H3;4*1H;1H2.
What are the key properties of bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride?
bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride has a molecular weight of 1153.22 g/mol, XLogP of 11.61, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-[4-[1-(4-fluorophenyl)indol-3-yl]piperazin-1-yl]butyl]-2,5,5-trimethyl-1,3-thiazolidin-4-one);hydrate;tetrahydrochloride is sourced from PubChem (CID 173285958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).