ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

C25H29F5N4OS2 — CID 145285495

About ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 145285495) has the molecular formula C25H29F5N4OS2 and a molecular weight of 560.66 g/mol. Its IUPAC name is ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 145285495
• Molecular Formula: C25H29F5N4OS2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.17
• IUPAC Name: ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
• SMILES: CC.Fc1cc2c(cc1SNc1nncs1)OCC[C@@H]2N1CCC(C(F)(F)F)CC1.Fc1ccccc1
• InChI: InChI=1S/C17H18F4N4OS2.C6H5F.C2H6/c18-12-7-11-13(25-4-1-10(2-5-25)17(19,20)21)3-6-26-14(11)8-15(12)28-24-16-23-22-9-27-16;7-6-4-2-1-3-5-6;1-2/h7-10,13H,1-6H2,(H,23,24);1-5H;1-2H3/t13-;;/m0../s1
• InChIKey: LGBAGVKIRHSTMX-GXKRWWSZSA-N
• XLogP: 7.75
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 145285495) is ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is CC.Fc1cc2c(cc1SNc1nncs1)OCC[C@@H]2N1CCC(C(F)(F)F)CC1.Fc1ccccc1.

What is the InChIKey of ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is LGBAGVKIRHSTMX-GXKRWWSZSA-N. The full InChI is InChI=1S/C17H18F4N4OS2.C6H5F.C2H6/c18-12-7-11-13(25-4-1-10(2-5-25)17(19,20)21)3-6-26-14(11)8-15(12)28-24-16-23-22-9-27-16;7-6-4-2-1-3-5-6;1-2/h7-10,13H,1-6H2,(H,23,24);1-5H;1-2H3/t13-;;/m0../s1.

What are the key properties of ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?

ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 560.66 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;fluorobenzene;N-[[(4S)-6-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 145285495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).