1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine

C128H152F4N32O10S6 — CID 159377818

About 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine

1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (PubChem CID 159377818) has the molecular formula C128H152F4N32O10S6 and a molecular weight of 2567.23 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine.

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
• PubChem CID: 159377818
• Molecular Formula: C128H152F4N32O10S6
• Molecular Weight: 2567.23 g/mol
• Exact Mass: 2565.06
• IUPAC Name: 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
• SMILES: C=O.CC(C)(C)OC(=O)N[C@H]1CCNC[C@@H]1F.CNC1CCN(C)CC1.Cc1nnc(-c2ccc3cnc(CC(=O)N(C)C4CCN(C)CC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CC[C@H](N(C)C)[C@@H](F)C4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CC[C@H](N)[C@@H](F)C4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CC[C@H](NC(=O)OC(C)(C)C)[C@@H](F)C4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(N)cc3c2)s1.Cc1nnc(-c2ccc3cnc(N=C=O)cc3c2)s1
• InChI: InChI=1S/C24H28FN5O3S.C21H24FN5OS.C21H25N5OS.C19H20FN5OS.C13H8N4OS.C12H10N4S.C10H19FN2O2.C7H16N2.CH2O/c1-14-28-29-22(34-14)15-5-6-16-12-26-18(10-17(16)9-15)11-21(31)30-8-7-20(19(25)13-30)27-23(32)33-24(2,3)4;1-13-24-25-21(29-13)14-4-5-15-11-23-17(9-16(15)8-14)10-20(28)27-7-6-19(26(2)3)18(22)12-27;1-14-23-24-21(28-14)15-4-5-16-13-22-18(11-17(16)10-15)12-20(27)26(3)19-6-8-25(2)9-7-19;1-11-23-24-19(27-11)12-2-3-13-9-22-15(7-14(13)6-12)8-18(26)25-5-4-17(21)16(20)10-25;1-8-16-17-13(19-8)9-2-3-10-6-14-12(15-7-18)5-11(10)4-9;1-7-15-16-12(17-7)8-2-3-9-6-14-11(13)5-10(9)4-8;1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11;1-8-7-3-5-9(2)6-4-7;1-2/h5-6,9-10,12,19-20H,7-8,11,13H2,1-4H3,(H,27,32);4-5,8-9,11,18-19H,6-7,10,12H2,1-3H3;4-5,10-11,13,19H,6-9,12H2,1-3H3;2-3,6-7,9,16-17H,4-5,8,10,21H2,1H3;2-6H,1H3;2-6H,1H3,(H2,13,14);7-8,12H,4-6H2,1-3H3,(H,13,14);7-8H,3-6H2,1-2H3;1H2/t19-,20-;18-,19-;;16-,17-;;;7-,8-;;/m00.0..0../s1
• InChIKey: LKNQGMTYHWNMQK-FCTYUFPLSA-N
• XLogP: 19.83
• TPSA: 522.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 20
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2567.23
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?

The IUPAC name of 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (CID 159377818) is 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine.

What is the SMILES notation for 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?

The canonical SMILES for 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine is C=O.CC(C)(C)OC(=O)N[C@H]1CCNC[C@@H]1F.CNC1CCN(C)CC1.Cc1nnc(-c2ccc3cnc(CC(=O)N(C)C4CCN(C)CC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CC[C@H](N(C)C)[C@@H](F)C4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CC[C@H](N)[C@@H](F)C4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)N4CC[C@H](NC(=O)OC(C)(C)C)[C@@H](F)C4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(N)cc3c2)s1.Cc1nnc(-c2ccc3cnc(N=C=O)cc3c2)s1.

What is the InChIKey of 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?

The InChIKey is LKNQGMTYHWNMQK-FCTYUFPLSA-N. The full InChI is InChI=1S/C24H28FN5O3S.C21H24FN5OS.C21H25N5OS.C19H20FN5OS.C13H8N4OS.C12H10N4S.C10H19FN2O2.C7H16N2.CH2O/c1-14-28-29-22(34-14)15-5-6-16-12-26-18(10-17(16)9-15)11-21(31)30-8-7-20(19(25)13-30)27-23(32)33-24(2,3)4;1-13-24-25-21(29-13)14-4-5-15-11-23-17(9-16(15)8-14)10-20(28)27-7-6-19(26(2)3)18(22)12-27;1-14-23-24-21(28-14)15-4-5-16-13-22-18(11-17(16)10-15)12-20(27)26(3)19-6-8-25(2)9-7-19;1-11-23-24-19(27-11)12-2-3-13-9-22-15(7-14(13)6-12)8-18(26)25-5-4-17(21)16(20)10-25;1-8-16-17-13(19-8)9-2-3-10-6-14-12(15-7-18)5-11(10)4-9;1-7-15-16-12(17-7)8-2-3-9-6-14-11(13)5-10(9)4-8;1-10(2,3)15-9(14)13-8-4-5-12-6-7(8)11;1-8-7-3-5-9(2)6-4-7;1-2/h5-6,9-10,12,19-20H,7-8,11,13H2,1-4H3,(H,27,32);4-5,8-9,11,18-19H,6-7,10,12H2,1-3H3;4-5,10-11,13,19H,6-9,12H2,1-3H3;2-3,6-7,9,16-17H,4-5,8,10,21H2,1H3;2-6H,1H3;2-6H,1H3,(H2,13,14);7-8,12H,4-6H2,1-3H3,(H,13,14);7-8H,3-6H2,1-2H3;1H2/t19-,20-;18-,19-;;16-,17-;;;7-,8-;;/m00.0..0../s1.

What are the key properties of 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?

1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine has a molecular weight of 2567.23 g/mol, XLogP of 19.83, 20 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;tert-butyl N-[(3S,4S)-3-fluoro-1-[2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetyl]piperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-fluoropiperidin-4-yl]carbamate;1-[(3S,4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;N,1-dimethylpiperidin-4-amine;formaldehyde;2-(3-isocyanatoisoquinolin-6-yl)-5-methyl-1,3,4-thiadiazole;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]acetamide;6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-amine is sourced from PubChem (CID 159377818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).