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

C29H29N3O2S — CID 100816729

IUPAC(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESO=C1CS[C@@]2(C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)N1c1ccccc1
InChIInChI=1S/C29H29N3O2S/c33-27-20-35-29(32(27)24-11-5-2-6-12-24)25-13-7-8-14-26(25)31(28(29)34)21-30-17-15-23(16-18-30)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2/t29-/m0/s1
InChIKeyPXWONCTUGMATLD-LJAQVGFWSA-N
MW483.64 g/mol
LogP4.88
Rot. Bonds5

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

(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 100816729) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID100816729
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESO=C1CS[C@@]2(C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)N1c1ccccc1
InChIInChI=1S/C29H29N3O2S/c33-27-20-35-29(32(27)24-11-5-2-6-12-24)25-13-7-8-14-26(25)31(28(29)34)21-30-17-15-23(16-18-30)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2/t29-/m0/s1
InChIKeyPXWONCTUGMATLD-LJAQVGFWSA-N
XLogP4.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92515544
1'-(morpholin-4-ylmethyl)-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 12750664
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
(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
(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
1'-[(4-chlorophenyl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3263594
(2S)-1'-(morpholin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 100816737
3-phenyl-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3733061

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 100816729) is (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is O=C1CS[C@@]2(C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)N1c1ccccc1.
What is the InChIKey of (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is PXWONCTUGMATLD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H29N3O2S/c33-27-20-35-29(32(27)24-11-5-2-6-12-24)25-13-7-8-14-26(25)31(28(29)34)21-30-17-15-23(16-18-30)19-22-9-3-1-4-10-22/h1-14,23H,15-21H2/t29-/m0/s1.
What are the key properties of (2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 483.64 g/mol, XLogP of 4.88, 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-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 100816729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).