2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one

C28H36N4OS — CID 10528598

IUPAC2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H36N4OS/c1-22-31(27(33)28(2,3)34-22)16-10-9-15-29-17-19-30(20-18-29)26-21-32(23-11-5-4-6-12-23)25-14-8-7-13-24(25)26/h4-8,11-14,21-22H,9-10,15-20H2,1-3H3
InChIKeyKQVBGTRXBYOVJC-UHFFFAOYSA-N
MW476.69 g/mol
LogP5.23
Rot. Bonds7

About 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one

2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (PubChem CID 10528598) has the molecular formula C28H36N4OS and a molecular weight of 476.69 g/mol. Its IUPAC name is 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
PubChem CID10528598
Molecular FormulaC28H36N4OS
Molecular Weight476.69 g/mol
Exact Mass476.26
IUPAC Name2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one
SMILESCC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H36N4OS/c1-22-31(27(33)28(2,3)34-22)16-10-9-15-29-17-19-30(20-18-29)26-21-32(23-11-5-4-6-12-23)25-14-8-7-13-24(25)26/h4-8,11-14,21-22H,9-10,15-20H2,1-3H3
InChIKeyKQVBGTRXBYOVJC-UHFFFAOYSA-N
XLogP5.23
TPSA31.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 55.23
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 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one (CID 10528598) is 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
The InChIKey is KQVBGTRXBYOVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4OS/c1-22-31(27(33)28(2,3)34-22)16-10-9-15-29-17-19-30(20-18-29)26-21-32(23-11-5-4-6-12-23)25-14-8-7-13-24(25)26/h4-8,11-14,21-22H,9-10,15-20H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one?
2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one has a molecular weight of 476.69 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-3-[4-[4-(1-phenylindol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10528598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).