5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate

C63H68BrF6N15O6S4 — CID 158810694

About 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate

5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate (PubChem CID 158810694) has the molecular formula C63H68BrF6N15O6S4 and a molecular weight of 1453.50 g/mol. Its IUPAC name is 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate.

Molecular Properties

• Compound Name: 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate
• PubChem CID: 158810694
• Molecular Formula: C63H68BrF6N15O6S4
• Molecular Weight: 1453.50 g/mol
• Exact Mass: 1451.34
• IUPAC Name: 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate
• SMILES: COC(=O)Cc1ccc(Br)cc1.COC(=O)Cc1ccc(N2CC(F)(F)C2)cc1.Nc1nnc([C@H]2CCC[C@H](c3nnc(N)s3)C2)s1.O=C(Cc1ccc(N2CC(F)(F)C2)cc1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cc4)s3)C2)s1
• InChI: InChI=1S/C32H32F4N8O2S2.C12H13F2NO2.C10H14N6S2.C9H9BrO2/c33-31(34)15-43(16-31)23-8-4-19(5-9-23)12-25(45)37-29-41-39-27(47-29)21-2-1-3-22(14-21)28-40-42-30(48-28)38-26(46)13-20-6-10-24(11-7-20)44-17-32(35,36)18-44;1-17-11(16)6-9-2-4-10(5-3-9)15-7-12(13,14)8-15;11-9-15-13-7(17-9)5-2-1-3-6(4-5)8-14-16-10(12)18-8;1-12-9(11)6-7-2-4-8(10)5-3-7/h4-11,21-22H,1-3,12-18H2,(H,37,41,45)(H,38,42,46);2-5H,6-8H2,1H3;5-6H,1-4H2,(H2,11,15)(H2,12,16);2-5H,6H2,1H3/t21-,22-;;5-,6-;/m0.0./s1
• InChIKey: IUQNKPWDAIMDGL-GOVVWLEFSA-N
• XLogP: 12.12
• TPSA: 275.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.50
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate?

The IUPAC name of 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate (CID 158810694) is 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate.

What is the SMILES notation for 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate?

The canonical SMILES for 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate is COC(=O)Cc1ccc(Br)cc1.COC(=O)Cc1ccc(N2CC(F)(F)C2)cc1.Nc1nnc([C@H]2CCC[C@H](c3nnc(N)s3)C2)s1.O=C(Cc1ccc(N2CC(F)(F)C2)cc1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)cc4)s3)C2)s1.

What is the InChIKey of 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate?

The InChIKey is IUQNKPWDAIMDGL-GOVVWLEFSA-N. The full InChI is InChI=1S/C32H32F4N8O2S2.C12H13F2NO2.C10H14N6S2.C9H9BrO2/c33-31(34)15-43(16-31)23-8-4-19(5-9-23)12-25(45)37-29-41-39-27(47-29)21-2-1-3-22(14-21)28-40-42-30(48-28)38-26(46)13-20-6-10-24(11-7-20)44-17-32(35,36)18-44;1-17-11(16)6-9-2-4-10(5-3-9)15-7-12(13,14)8-15;11-9-15-13-7(17-9)5-2-1-3-6(4-5)8-14-16-10(12)18-8;1-12-9(11)6-7-2-4-8(10)5-3-7/h4-11,21-22H,1-3,12-18H2,(H,37,41,45)(H,38,42,46);2-5H,6-8H2,1H3;5-6H,1-4H2,(H2,11,15)(H2,12,16);2-5H,6H2,1H3/t21-,22-;;5-,6-;/m0.0./s1.

What are the key properties of 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate?

5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate has a molecular weight of 1453.50 g/mol, XLogP of 12.12, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,3S)-3-(5-amino-1,3,4-thiadiazol-2-yl)cyclohexyl]-1,3,4-thiadiazol-2-amine;2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[5-[(1S,3S)-3-[5-[[2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide;methyl 2-(4-bromophenyl)acetate;methyl 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]acetate is sourced from PubChem (CID 158810694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).