4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione

C19H18N4O5S2 — CID 23004540

IUPAC4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C19H18N4O5S2/c1-13-17(18(26)23-9-10-29-19(23)20-13)30(27,28)21-11-15(24)22(16(25)12-21)8-7-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyFBKFUZFIUAJHOW-UHFFFAOYSA-N
MW446.51 g/mol
LogP0.67
Rot. Bonds5

About 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione

4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione (PubChem CID 23004540) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
PubChem CID23004540
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC Name4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
SMILESCc1nc2sccn2c(=O)c1S(=O)(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1
InChIInChI=1S/C19H18N4O5S2/c1-13-17(18(26)23-9-10-29-19(23)20-13)30(27,28)21-11-15(24)22(16(25)12-21)8-7-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11-12H2,1H3
InChIKeyFBKFUZFIUAJHOW-UHFFFAOYSA-N
XLogP0.67
TPSA109.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The IUPAC name of 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione (CID 23004540) is 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione.
What is the SMILES notation for 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The canonical SMILES for 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione is Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CC(=O)N(CCc2ccccc2)C(=O)C1.
What is the InChIKey of 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
The InChIKey is FBKFUZFIUAJHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-13-17(18(26)23-9-10-29-19(23)20-13)30(27,28)21-11-15(24)22(16(25)12-21)8-7-14-5-3-2-4-6-14/h2-6,9-10H,7-8,11-12H2,1H3.
What are the key properties of 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione?
4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione has a molecular weight of 446.51 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione is sourced from PubChem (CID 23004540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).