tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate

C24H30N4O6S2 — CID 170553860

IUPACtert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n3cc(N4CCN(C(=O)OC(C)(C)C)C(C)(C)C4)sc3n2)cc1
InChIInChI=1S/C24H30N4O6S2/c1-16-7-9-17(10-8-16)36(31,32)34-18-13-19(29)27-14-20(35-21(27)25-18)26-11-12-28(24(5,6)15-26)22(30)33-23(2,3)4/h7-10,13-14H,11-12,15H2,1-6H3
InChIKeyRIUAZHNFRDOKLK-UHFFFAOYSA-N
MW534.66 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 170553860) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID170553860
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Nametert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n3cc(N4CCN(C(=O)OC(C)(C)C)C(C)(C)C4)sc3n2)cc1
InChIInChI=1S/C24H30N4O6S2/c1-16-7-9-17(10-8-16)36(31,32)34-18-13-19(29)27-14-20(35-21(27)25-18)26-11-12-28(24(5,6)15-26)22(30)33-23(2,3)4/h7-10,13-14H,11-12,15H2,1-6H3
InChIKeyRIUAZHNFRDOKLK-UHFFFAOYSA-N
XLogP3.67
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 174166780
3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 175481819
tert-butyl 4-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-2,2-dimethylpiperazine-1-carboxylate
CID 163389446
tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 134296931
methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
CID 135067691
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl 2-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 165126312
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 168888348
tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171593022
tert-butyl 7-[4-fluoro-5-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]thiophen-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 156845103
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate (CID 170553860) is tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is Cc1ccc(S(=O)(=O)Oc2cc(=O)n3cc(N4CCN(C(=O)OC(C)(C)C)C(C)(C)C4)sc3n2)cc1.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is RIUAZHNFRDOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-16-7-9-17(10-8-16)36(31,32)34-18-13-19(29)27-14-20(35-21(27)25-18)26-11-12-28(24(5,6)15-26)22(30)33-23(2,3)4/h7-10,13-14H,11-12,15H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170553860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).