2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide

C18H22F2N4O2S — CID 51148559

IUPAC2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)s1
InChIInChI=1S/C18H22F2N4O2S/c1-9(2)8-13-23-24-18(27-13)22-17(26)15(10(3)4)21-16(25)14-11(19)6-5-7-12(14)20/h5-7,9-10,15H,8H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyKQHBHGHLNCZNCP-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.41
Rot. Bonds7

About 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 51148559) has the molecular formula C18H22F2N4O2S and a molecular weight of 396.46 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID51148559
Molecular FormulaC18H22F2N4O2S
Molecular Weight396.46 g/mol
Exact Mass396.14
IUPAC Name2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)Cc1nnc(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)s1
InChIInChI=1S/C18H22F2N4O2S/c1-9(2)8-13-23-24-18(27-13)22-17(26)15(10(3)4)21-16(25)14-11(19)6-5-7-12(14)20/h5-7,9-10,15H,8H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyKQHBHGHLNCZNCP-UHFFFAOYSA-N
XLogP3.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51144083
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943131
2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148569
2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 47097701
N-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 52892709
2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 55978638
2-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 8750095
N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 7024146
2,6-difluoro-N-[3-methyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]benzamide
CID 46561548
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 55943054
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42904833
N-[3-methyl-1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020439

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide (CID 51148559) is 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide is CC(C)Cc1nnc(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)s1.
What is the InChIKey of 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is KQHBHGHLNCZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2S/c1-9(2)8-13-23-24-18(27-13)22-17(26)15(10(3)4)21-16(25)14-11(19)6-5-7-12(14)20/h5-7,9-10,15H,8H2,1-4H3,(H,21,25)(H,22,24,26).
What are the key properties of 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 396.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 51148559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).