(2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one

C24H28F2N6O2S — CID 68545660

About (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one

(2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one (PubChem CID 68545660) has the molecular formula C24H28F2N6O2S and a molecular weight of 502.59 g/mol. Its IUPAC name is (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
• PubChem CID: 68545660
• Molecular Formula: C24H28F2N6O2S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.20
• IUPAC Name: (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
• SMILES: CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCNNC1=NCCCN1)c1ccccc1
• InChI: InChI=1S/C24H28F2N6O2S/c1-16(34-2)22(33)32-24(17-7-4-3-5-8-17,11-14-29-30-23-27-12-6-13-28-23)35-21(31-32)19-15-18(25)9-10-20(19)26/h3-5,7-10,15-16,29H,6,11-14H2,1-2H3,(H2,27,28,30)/t16-,24?/m0/s1
• InChIKey: CLTBZUTUXWFRQD-FXIRQEPWSA-N
• XLogP: 2.92
• TPSA: 90.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one?

The IUPAC name of (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one (CID 68545660) is (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one.

What is the SMILES notation for (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one?

The canonical SMILES for (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one is CO[C@@H](C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCNNC1=NCCCN1)c1ccccc1.

What is the InChIKey of (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one?

The InChIKey is CLTBZUTUXWFRQD-FXIRQEPWSA-N. The full InChI is InChI=1S/C24H28F2N6O2S/c1-16(34-2)22(33)32-24(17-7-4-3-5-8-17,11-14-29-30-23-27-12-6-13-28-23)35-21(31-32)19-15-18(25)9-10-20(19)26/h3-5,7-10,15-16,29H,6,11-14H2,1-2H3,(H2,27,28,30)/t16-,24?/m0/s1.

What are the key properties of (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one?

(2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one has a molecular weight of 502.59 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-(2,5-difluorophenyl)-2-phenyl-2-[2-[2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazinyl]ethyl]-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 68545660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).