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

C20H24F2N4O2S — CID 11517422

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESC=CCC(C)(C)c1nnc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C20H24F2N4O2S/c1-5-7-20(3,4)18-25-26-19(29-18)24-17(28)15(6-2)23-16(27)10-12-8-13(21)11-14(22)9-12/h5,8-9,11,15H,1,6-7,10H2,2-4H3,(H,23,27)(H,24,26,28)
InChIKeyDYMIMYYEHXGDED-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.75
Rot. Bonds9

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

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 11517422) has the molecular formula C20H24F2N4O2S and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID11517422
Molecular FormulaC20H24F2N4O2S
Molecular Weight422.50 g/mol
Exact Mass422.16
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESC=CCC(C)(C)c1nnc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C20H24F2N4O2S/c1-5-7-20(3,4)18-25-26-19(29-18)24-17(28)15(6-2)23-16(27)10-12-8-13(21)11-14(22)9-12/h5,8-9,11,15H,1,6-7,10H2,2-4H3,(H,23,27)(H,24,26,28)
InChIKeyDYMIMYYEHXGDED-UHFFFAOYSA-N
XLogP3.75
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide (CID 11517422) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-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-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide is C=CCC(C)(C)c1nnc(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-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is DYMIMYYEHXGDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2S/c1-5-7-20(3,4)18-25-26-19(29-18)24-17(28)15(6-2)23-16(27)10-12-8-13(21)11-14(22)9-12/h5,8-9,11,15H,1,6-7,10H2,2-4H3,(H,23,27)(H,24,26,28).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 422.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 11517422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).