2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide

C21H26F2N4O3S — CID 11705114

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CC2CO2)s1
InChIInChI=1S/C21H26F2N4O3S/c1-4-5-16(24-17(28)8-12-6-13(22)9-14(23)7-12)18(29)25-20-27-26-19(31-20)21(2,3)10-15-11-30-15/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeySDUWQEUECIGEPU-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.35
Rot. Bonds10

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 11705114) has the molecular formula C21H26F2N4O3S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID11705114
Molecular FormulaC21H26F2N4O3S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CC2CO2)s1
InChIInChI=1S/C21H26F2N4O3S/c1-4-5-16(24-17(28)8-12-6-13(22)9-14(23)7-12)18(29)25-20-27-26-19(31-20)21(2,3)10-15-11-30-15/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H,24,28)(H,25,27,29)
InChIKeySDUWQEUECIGEPU-UHFFFAOYSA-N
XLogP3.35
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide (CID 11705114) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CC2CO2)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is SDUWQEUECIGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3S/c1-4-5-16(24-17(28)8-12-6-13(22)9-14(23)7-12)18(29)25-20-27-26-19(31-20)21(2,3)10-15-11-30-15/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H,24,28)(H,25,27,29).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 452.53 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-1-(oxiran-2-yl)propan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 11705114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).