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

C21H20F2N4O3S — CID 68832393

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(COc2ccccc2)s1
InChIInChI=1S/C21H20F2N4O3S/c1-2-17(24-18(28)10-13-8-14(22)11-15(23)9-13)20(29)25-21-27-26-19(31-21)12-30-16-6-4-3-5-7-16/h3-9,11,17H,2,10,12H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyQMSWBTRZUMWZLV-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.47
Rot. Bonds9

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

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 68832393) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID68832393
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(COc2ccccc2)s1
InChIInChI=1S/C21H20F2N4O3S/c1-2-17(24-18(28)10-13-8-14(22)11-15(23)9-13)20(29)25-21-27-26-19(31-21)12-30-16-6-4-3-5-7-16/h3-9,11,17H,2,10,12H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyQMSWBTRZUMWZLV-UHFFFAOYSA-N
XLogP3.47
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.47
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-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 68832393) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(COc2ccccc2)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is QMSWBTRZUMWZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-2-17(24-18(28)10-13-8-14(22)11-15(23)9-13)20(29)25-21-27-26-19(31-21)12-30-16-6-4-3-5-7-16/h3-9,11,17H,2,10,12H2,1H3,(H,24,28)(H,25,27,29).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 446.48 g/mol, XLogP of 3.47, 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-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 68832393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).