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

C30H28FN5O4S — CID 58041832

IUPAC(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5nccs5)CC4)cc3)CC(=O)NC1=O)C2
InChIInChI=1S/C30H28FN5O4S/c1-40-23-7-6-22-18-36(27(38)25(22)26(23)31)19-30(16-24(37)33-28(30)39)9-8-20-2-4-21(5-3-20)17-34-11-13-35(14-12-34)29-32-10-15-41-29/h2-7,10,15H,11-14,16-19H2,1H3,(H,33,37,39)/t30-/m1/s1
InChIKeyMKTWQOINHVRKID-SSEXGKCCSA-N
MW573.65 g/mol
LogP2.65
Rot. Bonds6

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

(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 58041832) has the molecular formula C30H28FN5O4S and a molecular weight of 573.65 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID58041832
Molecular FormulaC30H28FN5O4S
Molecular Weight573.65 g/mol
Exact Mass573.18
IUPAC Name(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5nccs5)CC4)cc3)CC(=O)NC1=O)C2
InChIInChI=1S/C30H28FN5O4S/c1-40-23-7-6-22-18-36(27(38)25(22)26(23)31)19-30(16-24(37)33-28(30)39)9-8-20-2-4-21(5-3-20)17-34-11-13-35(14-12-34)29-32-10-15-41-29/h2-7,10,15H,11-14,16-19H2,1H3,(H,33,37,39)/t30-/m1/s1
InChIKeyMKTWQOINHVRKID-SSEXGKCCSA-N
XLogP2.65
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione (CID 58041832) is (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5nccs5)CC4)cc3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is MKTWQOINHVRKID-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H28FN5O4S/c1-40-23-7-6-22-18-36(27(38)25(22)26(23)31)19-30(16-24(37)33-28(30)39)9-8-20-2-4-21(5-3-20)17-34-11-13-35(14-12-34)29-32-10-15-41-29/h2-7,10,15H,11-14,16-19H2,1H3,(H,33,37,39)/t30-/m1/s1.
What are the key properties of (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione?
(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 573.65 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).