5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one

C35H40FN5O4S — CID 143651001

About 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one

5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one (PubChem CID 143651001) has the molecular formula C35H40FN5O4S and a molecular weight of 645.80 g/mol. Its IUPAC name is 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one.

Molecular Properties

• Compound Name: 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one
• PubChem CID: 143651001
• Molecular Formula: C35H40FN5O4S
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.28
• IUPAC Name: 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one
• SMILES: C=C(CCC1CCN(C(=O)CCCN(C)C)C[C@@H]1c1n[nH]c(=O)s1)C(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1F
• InChI: InChI=1S/C35H40FN5O4S/c1-22(11-12-24-15-17-41(32(42)10-7-16-40(3)4)20-29(24)34-38-39-35(44)46-34)33(43)28-14-13-26(19-30(28)36)45-21-25-18-23(2)37-31-9-6-5-8-27(25)31/h5-6,8-9,13-14,18-19,24,29H,1,7,10-12,15-17,20-21H2,2-4H3,(H,39,44)/t24?,29-/m0/s1
• InChIKey: HAGMAWNIDCASMK-PEFOLFAWSA-N
• XLogP: 5.90
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one?

The IUPAC name of 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one (CID 143651001) is 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one.

What is the SMILES notation for 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one?

The canonical SMILES for 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one is C=C(CCC1CCN(C(=O)CCCN(C)C)C[C@@H]1c1n[nH]c(=O)s1)C(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1F.

What is the InChIKey of 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one?

The InChIKey is HAGMAWNIDCASMK-PEFOLFAWSA-N. The full InChI is InChI=1S/C35H40FN5O4S/c1-22(11-12-24-15-17-41(32(42)10-7-16-40(3)4)20-29(24)34-38-39-35(44)46-34)33(43)28-14-13-26(19-30(28)36)45-21-25-18-23(2)37-31-9-6-5-8-27(25)31/h5-6,8-9,13-14,18-19,24,29H,1,7,10-12,15-17,20-21H2,2-4H3,(H,39,44)/t24?,29-/m0/s1.

What are the key properties of 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one?

5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one has a molecular weight of 645.80 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-[4-(dimethylamino)butanoyl]-4-[3-[2-fluoro-4-[(2-methylquinolin-4-yl)methoxy]benzoyl]but-3-enyl]piperidin-3-yl]-3H-1,3,4-thiadiazol-2-one is sourced from PubChem (CID 143651001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).