(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C29H28FN3O2S — CID 92515544

IUPAC(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESO=C1CS[C@@]2(C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)N1c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O2S/c30-23-10-12-24(13-11-23)33-27(34)19-36-29(33)25-8-4-5-9-26(25)32(28(29)35)20-31-16-14-22(15-17-31)18-21-6-2-1-3-7-21/h1-13,22H,14-20H2/t29-/m0/s1
InChIKeyZLYQIQWLMDWGBG-LJAQVGFWSA-N
MW501.63 g/mol
LogP5.02
Rot. Bonds5

About (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 92515544) has the molecular formula C29H28FN3O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID92515544
Molecular FormulaC29H28FN3O2S
Molecular Weight501.63 g/mol
Exact Mass501.19
IUPAC Name(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESO=C1CS[C@@]2(C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)N1c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O2S/c30-23-10-12-24(13-11-23)33-27(34)19-36-29(33)25-8-4-5-9-26(25)32(28(29)35)20-31-16-14-22(15-17-31)18-21-6-2-1-3-7-21/h1-13,22H,14-20H2/t29-/m0/s1
InChIKeyZLYQIQWLMDWGBG-LJAQVGFWSA-N
XLogP5.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 100816729
1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 4223491
(2S)-3-(4-chlorophenyl)-1'-[(4-methylpiperidin-1-yl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 26516671
1'-(morpholin-4-ylmethyl)-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 12750664
(2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92650910
3-(4-ethylphenyl)-1'-(piperidin-1-ylmethyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 17380283
(2S)-1'-[(4-methylpiperidin-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 2295671
(2S)-1'-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 42558804
2-[(2S)-3-(4-fluorophenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]acetamide
CID 7245556
(2R)-1'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-3-(4-phenylmethoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 98228594
(2S)-1'-(morpholin-4-ylmethyl)-3-(4-phenoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 26415725
3-(4-bromophenyl)-1'-[(3-fluorophenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 20922181

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 92515544) is (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is O=C1CS[C@@]2(C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)N1c1ccc(F)cc1.
What is the InChIKey of (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is ZLYQIQWLMDWGBG-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28FN3O2S/c30-23-10-12-24(13-11-23)33-27(34)19-36-29(33)25-8-4-5-9-26(25)32(28(29)35)20-31-16-14-22(15-17-31)18-21-6-2-1-3-7-21/h1-13,22H,14-20H2/t29-/m0/s1.
What are the key properties of (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 501.63 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 92515544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).