(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione

C29H28N6O4S — CID 46199317

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5nccs5)CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H28N6O4S/c1-39-23-7-6-22-18-35(25(36)24(22)16-23)19-29(26(37)31-27(38)32-29)9-8-20-2-4-21(5-3-20)17-33-11-13-34(14-12-33)28-30-10-15-40-28/h2-7,10,15-16H,11-14,17-19H2,1H3,(H2,31,32,37,38)/t29-/m1/s1
InChIKeyDKNBENRYRTUHRN-GDLZYMKVSA-N
MW556.65 g/mol
LogP2.06
Rot. Bonds6

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46199317) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID46199317
Molecular FormulaC29H28N6O4S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5nccs5)CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H28N6O4S/c1-39-23-7-6-22-18-35(25(36)24(22)16-23)19-29(26(37)31-27(38)32-29)9-8-20-2-4-21(5-3-20)17-33-11-13-34(14-12-33)28-30-10-15-40-28/h2-7,10,15-16H,11-14,17-19H2,1H3,(H2,31,32,37,38)/t29-/m1/s1
InChIKeyDKNBENRYRTUHRN-GDLZYMKVSA-N
XLogP2.06
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione (CID 46199317) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5nccs5)CC4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is DKNBENRYRTUHRN-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-39-23-7-6-22-18-35(25(36)24(22)16-23)19-29(26(37)31-27(38)32-29)9-8-20-2-4-21(5-3-20)17-33-11-13-34(14-12-33)28-30-10-15-40-28/h2-7,10,15-16H,11-14,17-19H2,1H3,(H2,31,32,37,38)/t29-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 556.65 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).