N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C19H21F2N5O3S — CID 70111784

About N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 70111784) has the molecular formula C19H21F2N5O3S and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• PubChem CID: 70111784
• Molecular Formula: C19H21F2N5O3S
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.13
• IUPAC Name: N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CC(c2cc(F)c(C3=CCN(N4NC(=O)CS4)CC3)c(F)c2)=NO1
• InChI: InChI=1S/C19H21F2N5O3S/c1-11(27)22-9-14-8-17(24-29-14)13-6-15(20)19(16(21)7-13)12-2-4-25(5-3-12)26-23-18(28)10-30-26/h2,6-7,14H,3-5,8-10H2,1H3,(H,22,27)(H,23,28)
• InChIKey: ZJHOQIAORUMXOU-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
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 N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 70111784) is N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2cc(F)c(C3=CCN(N4NC(=O)CS4)CC3)c(F)c2)=NO1.

What is the InChIKey of N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The InChIKey is ZJHOQIAORUMXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O3S/c1-11(27)22-9-14-8-17(24-29-14)13-6-15(20)19(16(21)7-13)12-2-4-25(5-3-12)26-23-18(28)10-30-26/h2,6-7,14H,3-5,8-10H2,1H3,(H,22,27)(H,23,28).

What are the key properties of N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 437.47 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3,5-difluoro-4-[1-(4-oxothiadiazolidin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 70111784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).