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

C29H30N4O3S — CID 92650910

IUPAC(2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1
InChIInChI=1S/C29H30N4O3S/c1-36-24-13-11-23(12-14-24)33-27(34)20-37-29(33)25-9-5-6-10-26(25)32(28(29)35)21-31-17-15-30(16-18-31)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3/t29-/m0/s1
InChIKeyLOMJHNOHMKQOOZ-LJAQVGFWSA-N
MW514.65 g/mol
LogP3.75
Rot. Bonds6

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

(2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 92650910) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID92650910
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name(2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCOc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1
InChIInChI=1S/C29H30N4O3S/c1-36-24-13-11-23(12-14-24)33-27(34)20-37-29(33)25-9-5-6-10-26(25)32(28(29)35)21-31-17-15-30(16-18-31)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3/t29-/m0/s1
InChIKeyLOMJHNOHMKQOOZ-LJAQVGFWSA-N
XLogP3.75
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 4223491
(2S)-1'-(morpholin-4-ylmethyl)-3-(4-phenoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 26415725
3-(4-methoxyphenyl)-1'-[(2-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 171321059
3-(4-ethylphenyl)-1'-(piperidin-1-ylmethyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 17380283
(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
1'-(morpholin-4-ylmethyl)-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 12750664
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 100816729
(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-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92905385
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92515544
(2S)-1'-[(4-methylpiperidin-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 2295671
3-(3,5-dimethoxyphenyl)-1'-[(4-fluorophenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 20922167

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 92650910) is (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1.
What is the InChIKey of (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is LOMJHNOHMKQOOZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-36-24-13-11-23(12-14-24)33-27(34)20-37-29(33)25-9-5-6-10-26(25)32(28(29)35)21-31-17-15-30(16-18-31)19-22-7-3-2-4-8-22/h2-14H,15-21H2,1H3/t29-/m0/s1.
What are the key properties of (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
(2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 514.65 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 92650910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).