(2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C37H52N6O3S — CID 59555136

IUPAC(2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccccc2[C@@H]2S[C@](C)(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C37H52N6O3S/c1-36(2,3)17-21-43-33(29-11-7-9-13-31(29)40-24-22-39(5)23-25-40)47-37(4,34(43)45)26-32(44)41-18-15-28(16-19-41)42-20-14-27-10-6-8-12-30(27)38-35(42)46/h6-13,28,33H,14-26H2,1-5H3,(H,38,46)/t33-,37+/m0/s1
InChIKeyXXFJXCYYBNCECN-DYKQPOOOSA-N
MW660.93 g/mol
LogP5.68
Rot. Bonds7

About (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

(2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 59555136) has the molecular formula C37H52N6O3S and a molecular weight of 660.93 g/mol. Its IUPAC name is (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
PubChem CID59555136
Molecular FormulaC37H52N6O3S
Molecular Weight660.93 g/mol
Exact Mass660.38
IUPAC Name(2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCN1CCN(c2ccccc2[C@@H]2S[C@](C)(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C37H52N6O3S/c1-36(2,3)17-21-43-33(29-11-7-9-13-31(29)40-24-22-39(5)23-25-40)47-37(4,34(43)45)26-32(44)41-18-15-28(16-19-41)42-20-14-27-10-6-8-12-30(27)38-35(42)46/h6-13,28,33H,14-26H2,1-5H3,(H,38,46)/t33-,37+/m0/s1
InChIKeyXXFJXCYYBNCECN-DYKQPOOOSA-N
XLogP5.68
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 158394926
(2S,5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 158412809
(2R,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59555162
3-(3,3-dimethylbutyl)-2-[2-(4-ethylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59554908
(2R,5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(5R)-2-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;(2R,5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]-5-methyl-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 161064714
3-(3,3-dimethylbutyl)-2-[4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 161412200
2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 158554337
3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[3-(2-oxo-1,4-dihydroquinazolin-3-yl)azetidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59554960
3-(3,3-dimethylbutyl)-2-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59555266
(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 25206004
2-[2-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59554919
ethyl 1-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-4-carboxylate
CID 59555135

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 59555136) is (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CN1CCN(c2ccccc2[C@@H]2S[C@](C)(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N2CCC(C)(C)C)CC1.
What is the InChIKey of (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The InChIKey is XXFJXCYYBNCECN-DYKQPOOOSA-N. The full InChI is InChI=1S/C37H52N6O3S/c1-36(2,3)17-21-43-33(29-11-7-9-13-31(29)40-24-22-39(5)23-25-40)47-37(4,34(43)45)26-32(44)41-18-15-28(16-19-41)42-20-14-27-10-6-8-12-30(27)38-35(42)46/h6-13,28,33H,14-26H2,1-5H3,(H,38,46)/t33-,37+/m0/s1.
What are the key properties of (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
(2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 660.93 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-(3,3-dimethylbutyl)-5-methyl-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59555136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).