2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide

C17H20F2N4O3S — CID 25008454

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCOCc1nnc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C17H20F2N4O3S/c1-3-13(16(25)21-17-23-22-15(27-17)9-26-4-2)20-14(24)7-10-5-11(18)8-12(19)6-10/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,23,25)
InChIKeyXXOOXOMXRRDZCK-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.43
Rot. Bonds9

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 25008454) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID25008454
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCOCc1nnc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C17H20F2N4O3S/c1-3-13(16(25)21-17-23-22-15(27-17)9-26-4-2)20-14(24)7-10-5-11(18)8-12(19)6-10/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,23,25)
InChIKeyXXOOXOMXRRDZCK-UHFFFAOYSA-N
XLogP2.43
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 25008454) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide is CCOCc1nnc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is XXOOXOMXRRDZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-3-13(16(25)21-17-23-22-15(27-17)9-26-4-2)20-14(24)7-10-5-11(18)8-12(19)6-10/h5-6,8,13H,3-4,7,9H2,1-2H3,(H,20,24)(H,21,23,25).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 398.44 g/mol, XLogP of 2.43, 9 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-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 25008454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).