(2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C37H38N4O2S — CID 92905385

IUPAC(2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCC(C)c1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(C(c4ccccc4)c4ccccc4)CC2)c2ccccc23)cc1
InChIInChI=1S/C37H38N4O2S/c1-27(2)28-17-19-31(20-18-28)41-34(42)25-44-37(41)32-15-9-10-16-33(32)40(36(37)43)26-38-21-23-39(24-22-38)35(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-20,27,35H,21-26H2,1-2H3/t37-/m0/s1
InChIKeyXLZRLVQDDPECMS-QNGWXLTQSA-N
MW602.80 g/mol
LogP6.45
Rot. Bonds7

About (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

(2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 92905385) has the molecular formula C37H38N4O2S and a molecular weight of 602.80 g/mol. Its IUPAC name is (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID92905385
Molecular FormulaC37H38N4O2S
Molecular Weight602.80 g/mol
Exact Mass602.27
IUPAC Name(2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCC(C)c1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(C(c4ccccc4)c4ccccc4)CC2)c2ccccc23)cc1
InChIInChI=1S/C37H38N4O2S/c1-27(2)28-17-19-31(20-18-28)41-34(42)25-44-37(41)32-15-9-10-16-33(32)40(36(37)43)26-38-21-23-39(24-22-38)35(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-20,27,35H,21-26H2,1-2H3/t37-/m0/s1
InChIKeyXLZRLVQDDPECMS-QNGWXLTQSA-N
XLogP6.45
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
1'-(morpholin-4-ylmethyl)-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 12750664
(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'-(morpholin-4-ylmethyl)-3-(4-phenoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 26415725
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 100816729
(2S)-1'-[(4-methylpiperidin-1-yl)methyl]-3-naphthalen-2-ylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 2295671
(2S)-3-(3-chloro-4-methylphenyl)-1'-(morpholin-4-ylmethyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 97464897
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92515544
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 92905385) is (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is CC(C)c1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(C(c4ccccc4)c4ccccc4)CC2)c2ccccc23)cc1.
What is the InChIKey of (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is XLZRLVQDDPECMS-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H38N4O2S/c1-27(2)28-17-19-31(20-18-28)41-34(42)25-44-37(41)32-15-9-10-16-33(32)40(36(37)43)26-38-21-23-39(24-22-38)35(29-11-5-3-6-12-29)30-13-7-4-8-14-30/h3-20,27,35H,21-26H2,1-2H3/t37-/m0/s1.
What are the key properties of (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
(2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 602.80 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 92905385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).