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

C19H22F2N4O3S — CID 11539101

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CC=O)s1
InChIInChI=1S/C19H22F2N4O3S/c1-4-14(22-15(27)9-11-7-12(20)10-13(21)8-11)16(28)23-18-25-24-17(29-18)19(2,3)5-6-26/h6-8,10,14H,4-5,9H2,1-3H3,(H,22,27)(H,23,25,28)
InChIKeyPVGUHTWCELQMNO-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.76
Rot. Bonds9

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

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 11539101) has the molecular formula C19H22F2N4O3S and a molecular weight of 424.47 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID11539101
Molecular FormulaC19H22F2N4O3S
Molecular Weight424.47 g/mol
Exact Mass424.14
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CC=O)s1
InChIInChI=1S/C19H22F2N4O3S/c1-4-14(22-15(27)9-11-7-12(20)10-13(21)8-11)16(28)23-18-25-24-17(29-18)19(2,3)5-6-26/h6-8,10,14H,4-5,9H2,1-3H3,(H,22,27)(H,23,25,28)
InChIKeyPVGUHTWCELQMNO-UHFFFAOYSA-N
XLogP2.76
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide (CID 11539101) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CC=O)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is PVGUHTWCELQMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3S/c1-4-14(22-15(27)9-11-7-12(20)10-13(21)8-11)16(28)23-18-25-24-17(29-18)19(2,3)5-6-26/h6-8,10,14H,4-5,9H2,1-3H3,(H,22,27)(H,23,25,28).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 424.47 g/mol, XLogP of 2.76, 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-(2-methyl-4-oxobutan-2-yl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 11539101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).