tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C54H69F3IN11O10S3 — CID 157340489

About tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 157340489) has the molecular formula C54H69F3IN11O10S3 and a molecular weight of 1312.31 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 157340489
• Molecular Formula: C54H69F3IN11O10S3
• Molecular Weight: 1312.31 g/mol
• Exact Mass: 1311.34
• IUPAC Name: tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
• SMILES: CN1C(N)=N[C@](C)(c2cc3c(cc2F)C=C(C2CC2)C3)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)c(C#CC3CC3)cc2F)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)c(I)cc2F)CS1(=O)=O
• InChI: InChI=1S/C21H27FN4O4S.C17H20FN3O2S.C16H22FIN4O4S/c1-20(2,3)30-19(27)24-18-25-21(4,12-31(28,29)26(18)5)15-11-17(23)14(10-16(15)22)9-8-13-6-7-13;1-17(9-24(22,23)21(2)16(19)20-17)14-7-12-5-11(10-3-4-10)6-13(12)8-15(14)18;1-15(2,3)26-14(23)20-13-21-16(4,8-27(24,25)22(13)5)9-6-12(19)11(18)7-10(9)17/h10-11,13H,6-7,12,23H2,1-5H3,(H,24,25,27);6-8,10H,3-5,9H2,1-2H3,(H2,19,20);6-7H,8,19H2,1-5H3,(H,20,21,23)/t21-;17-;16-/m000/s1
• InChIKey: BGIJBCKUCCIXJH-JMCREODWSA-N
• XLogP: 6.90
• TPSA: 303.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.31
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 157340489) is tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

What is the SMILES notation for tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc3c(cc2F)C=C(C2CC2)C3)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)c(C#CC3CC3)cc2F)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)c(I)cc2F)CS1(=O)=O.

What is the InChIKey of tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is BGIJBCKUCCIXJH-JMCREODWSA-N. The full InChI is InChI=1S/C21H27FN4O4S.C17H20FN3O2S.C16H22FIN4O4S/c1-20(2,3)30-19(27)24-18-25-21(4,12-31(28,29)26(18)5)15-11-17(23)14(10-16(15)22)9-8-13-6-7-13;1-17(9-24(22,23)21(2)16(19)20-17)14-7-12-5-11(10-3-4-10)6-13(12)8-15(14)18;1-15(2,3)26-14(23)20-13-21-16(4,8-27(24,25)22(13)5)9-6-12(19)11(18)7-10(9)17/h10-11,13H,6-7,12,23H2,1-5H3,(H,24,25,27);6-8,10H,3-5,9H2,1-2H3,(H2,19,20);6-7H,8,19H2,1-5H3,(H,20,21,23)/t21-;17-;16-/m000/s1.

What are the key properties of tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?

tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 1312.31 g/mol, XLogP of 6.90, 4 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[5-amino-4-(2-cyclopropylethynyl)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(5-amino-2-fluoro-4-iodophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-cyclopropyl-6-fluoro-3H-inden-5-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 157340489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).