3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine

C85H88Br2Cl2F4N22O5S10 — CID 161327115

About 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine

3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine (PubChem CID 161327115) has the molecular formula C85H88Br2Cl2F4N22O5S10 and a molecular weight of 2125.16 g/mol. Its IUPAC name is 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

• Compound Name: 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine
• PubChem CID: 161327115
• Molecular Formula: C85H88Br2Cl2F4N22O5S10
• Molecular Weight: 2125.16 g/mol
• Exact Mass: 2120.22
• IUPAC Name: 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine
• SMILES: C=S1(=O)C[C@@](C)(c2sc(-c3cc(F)cc(C#N)c3)cc2Cl)N=C(N)N1C.C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CC)c3)cc2Br)N=C(N)N1C.C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CC)c3)cc2C(F)(F)F)N=C(N)N1C.C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CN)c3)cc2Br)N=C(N)N1C.C=S1(=O)C[C@@](C)(c2sc(-c3cncnc3)cc2Cl)N=C(N)N1C
• InChI: InChI=1S/C19H19F3N4OS2.C18H19BrN4OS2.C17H18BrN5OS2.C17H16ClFN4OS2.C14H16ClN5OS2/c1-5-6-12-7-13(10-24-9-12)15-8-14(19(20,21)22)16(28-15)18(2)11-29(4,27)26(3)17(23)25-18;1-5-6-12-7-13(10-21-9-12)15-8-14(19)16(25-15)18(2)11-26(4,24)23(3)17(20)22-18;1-17(10-26(3,24)23(2)16(20)22-17)15-13(18)7-14(25-15)12-6-11(4-5-19)8-21-9-12;1-17(9-26(3,24)23(2)16(21)22-17)15-13(18)7-14(25-15)11-4-10(8-20)5-12(19)6-11;1-14(7-23(3,21)20(2)13(16)19-14)12-10(15)4-11(22-12)9-5-17-8-18-6-9/h7-10H,4,11H2,1-3H3,(H2,23,25);7-10H,4,11H2,1-3H3,(H2,20,22);6-9H,3,10,19H2,1-2H3,(H2,20,22);4-7H,3,9H2,1-2H3,(H2,21,22);4-6,8H,3,7H2,1-2H3,(H2,16,19)/t18-,29?;18-,26?;2*17-,26?;14-,23?/m00000/s1
• InChIKey: VKXKZLHLMQGKHS-INCPRGPFSA-N
• XLogP: 13.46
• TPSA: 407.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 10
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2125.16
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine?

The IUPAC name of 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine (CID 161327115) is 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine.

What is the SMILES notation for 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine?

The canonical SMILES for 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine is C=S1(=O)C[C@@](C)(c2sc(-c3cc(F)cc(C#N)c3)cc2Cl)N=C(N)N1C.C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CC)c3)cc2Br)N=C(N)N1C.C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CC)c3)cc2C(F)(F)F)N=C(N)N1C.C=S1(=O)C[C@@](C)(c2sc(-c3cncc(C#CN)c3)cc2Br)N=C(N)N1C.C=S1(=O)C[C@@](C)(c2sc(-c3cncnc3)cc2Cl)N=C(N)N1C.

What is the InChIKey of 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine?

The InChIKey is VKXKZLHLMQGKHS-INCPRGPFSA-N. The full InChI is InChI=1S/C19H19F3N4OS2.C18H19BrN4OS2.C17H18BrN5OS2.C17H16ClFN4OS2.C14H16ClN5OS2/c1-5-6-12-7-13(10-24-9-12)15-8-14(19(20,21)22)16(28-15)18(2)11-29(4,27)26(3)17(23)25-18;1-5-6-12-7-13(10-21-9-12)15-8-14(19)16(25-15)18(2)11-26(4,24)23(3)17(20)22-18;1-17(10-26(3,24)23(2)16(20)22-17)15-13(18)7-14(25-15)12-6-11(4-5-19)8-21-9-12;1-17(9-26(3,24)23(2)16(21)22-17)15-13(18)7-14(25-15)11-4-10(8-20)5-12(19)6-11;1-14(7-23(3,21)20(2)13(16)19-14)12-10(15)4-11(22-12)9-5-17-8-18-6-9/h7-10H,4,11H2,1-3H3,(H2,23,25);7-10H,4,11H2,1-3H3,(H2,20,22);6-9H,3,10,19H2,1-2H3,(H2,20,22);4-7H,3,9H2,1-2H3,(H2,21,22);4-6,8H,3,7H2,1-2H3,(H2,16,19)/t18-,29?;18-,26?;2*17-,26?;14-,23?/m00000/s1.

What are the key properties of 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine?

3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 2125.16 g/mol, XLogP of 13.46, 10 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorothiophen-2-yl]-5-fluorobenzonitrile;(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-bromo-5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-2,5-dimethyl-1-methylidene-1-oxo-5-[5-(5-prop-1-ynyl-3-pyridinyl)-3-(trifluoromethyl)thiophen-2-yl]-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 161327115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).