(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

C34H47N7O3S — CID 59555162

IUPAC(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
SMILESCN1CCN(c2ccccc2[C@H]2S[C@](C)(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C34H47N7O3S/c1-33(2,3)14-18-40-30(25-9-6-7-10-26(25)38-21-19-37(5)20-22-38)45-34(4,31(40)43)23-28(42)39-16-12-24(13-17-39)41-27-11-8-15-35-29(27)36-32(41)44/h6-11,15,24,30H,12-14,16-23H2,1-5H3,(H,35,36,44)/t30-,34-/m1/s1
InChIKeyZPCXKGZRRYEBKR-KAODMTDESA-N
MW633.86 g/mol
LogP4.50
Rot. Bonds7

About (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

(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 (PubChem CID 59555162) has the molecular formula C34H47N7O3S and a molecular weight of 633.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59555162
Molecular FormulaC34H47N7O3S
Molecular Weight633.86 g/mol
Exact Mass633.35
IUPAC Name(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
SMILESCN1CCN(c2ccccc2[C@H]2S[C@](C)(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)N2CCC(C)(C)C)CC1
InChIInChI=1S/C34H47N7O3S/c1-33(2,3)14-18-40-30(25-9-6-7-10-26(25)38-21-19-37(5)20-22-38)45-34(4,31(40)43)23-28(42)39-16-12-24(13-17-39)41-27-11-8-15-35-29(27)36-32(41)44/h6-11,15,24,30H,12-14,16-23H2,1-5H3,(H,35,36,44)/t30-,34-/m1/s1
InChIKeyZPCXKGZRRYEBKR-KAODMTDESA-N
XLogP4.50
TPSA97.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S,5R)-3-(3,3-dimethylbutyl)-2-[2-[2-[ethyl(methyl)amino]ethyl-methylamino]phenyl]-5-methyl-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 87412554
(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
(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
(2R)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59554978
(2S)-3-(3,3-dimethylbutyl)-2-[2-(4-methylpiperazin-1-yl)phenyl]-5-[2-oxo-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 59554986
3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(4-propan-2-ylpiperazin-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 59555359
2-[2-[3-(dimethylamino)propyl-methylamino]phenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one;molecular hydrogen
CID 162073509
(5S)-2-[2-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenyl]-3-(3,3-dimethylbutyl)-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 25206969
ethane;1-(1-methylpiperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one
CID 143218186
(5R)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(2-morpholin-4-ylethylamino)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;molecular hydrogen
CID 157285059
2-(2,2-dimethylpropyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-3-phenyl-1,3-thiazolidin-4-one;molecular hydrogen
CID 160879984
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2ccccc2[C@H]2S[C@](C)(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)C(=O)N2CCC(C)(C)C)CC1.
What is the InChIKey of (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?
The InChIKey is ZPCXKGZRRYEBKR-KAODMTDESA-N. The full InChI is InChI=1S/C34H47N7O3S/c1-33(2,3)14-18-40-30(25-9-6-7-10-26(25)38-21-19-37(5)20-22-38)45-34(4,31(40)43)23-28(42)39-16-12-24(13-17-39)41-27-11-8-15-35-29(27)36-32(41)44/h6-11,15,24,30H,12-14,16-23H2,1-5H3,(H,35,36,44)/t30-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 633.86 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59555162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).