5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one

C27H34N4OS — CID 10695381

IUPAC5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCC1(C)SCN(CCCCN2CCN(c3cn(-c4ccccc4)c4ccccc34)CC2)C1=O
InChIInChI=1S/C27H34N4OS/c1-27(2)26(32)30(21-33-27)15-9-8-14-28-16-18-29(19-17-28)25-20-31(22-10-4-3-5-11-22)24-13-7-6-12-23(24)25/h3-7,10-13,20H,8-9,14-19,21H2,1-2H3
InChIKeySGVMQOUZKGKJHX-UHFFFAOYSA-N
MW462.66 g/mol
LogP4.84
Rot. Bonds7

About 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one

5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (PubChem CID 10695381) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
PubChem CID10695381
Molecular FormulaC27H34N4OS
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC Name5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCC1(C)SCN(CCCCN2CCN(c3cn(-c4ccccc4)c4ccccc34)CC2)C1=O
InChIInChI=1S/C27H34N4OS/c1-27(2)26(32)30(21-33-27)15-9-8-14-28-16-18-29(19-17-28)25-20-31(22-10-4-3-5-11-22)24-13-7-6-12-23(24)25/h3-7,10-13,20H,8-9,14-19,21H2,1-2H3
InChIKeySGVMQOUZKGKJHX-UHFFFAOYSA-N
XLogP4.84
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.84
H-Bond Donors ≤ 50
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 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (CID 10695381) is 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is CC1(C)SCN(CCCCN2CCN(c3cn(-c4ccccc4)c4ccccc34)CC2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The InChIKey is SGVMQOUZKGKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-27(2)26(32)30(21-33-27)15-9-8-14-28-16-18-29(19-17-28)25-20-31(22-10-4-3-5-11-22)24-13-7-6-12-23(24)25/h3-7,10-13,20H,8-9,14-19,21H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one has a molecular weight of 462.66 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10695381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).