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

C21H26F2N4O2S — CID 11539372

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESC=CCC(C)(C)c1nnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C21H26F2N4O2S/c1-5-7-16(24-17(28)11-13-9-14(22)12-15(23)10-13)18(29)25-20-27-26-19(30-20)21(3,4)8-6-2/h6,9-10,12,16H,2,5,7-8,11H2,1,3-4H3,(H,24,28)(H,25,27,29)
InChIKeyZFKXSBVPNAIGNZ-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.14
Rot. Bonds10

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

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 11539372) has the molecular formula C21H26F2N4O2S and a molecular weight of 436.53 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]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID11539372
Molecular FormulaC21H26F2N4O2S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide
SMILESC=CCC(C)(C)c1nnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C21H26F2N4O2S/c1-5-7-16(24-17(28)11-13-9-14(22)12-15(23)10-13)18(29)25-20-27-26-19(30-20)21(3,4)8-6-2/h6,9-10,12,16H,2,5,7-8,11H2,1,3-4H3,(H,24,28)(H,25,27,29)
InChIKeyZFKXSBVPNAIGNZ-UHFFFAOYSA-N
XLogP4.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.14
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]pentanamide?
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]pentanamide (CID 11539372) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide.
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]pentanamide?
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]pentanamide is C=CCC(C)(C)c1nnc(NC(=O)C(CCC)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]pentanamide?
The InChIKey is ZFKXSBVPNAIGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2S/c1-5-7-16(24-17(28)11-13-9-14(22)12-15(23)10-13)18(29)25-20-27-26-19(30-20)21(3,4)8-6-2/h6,9-10,12,16H,2,5,7-8,11H2,1,3-4H3,(H,24,28)(H,25,27,29).
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]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-(2-methylpent-4-en-2-yl)-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 436.53 g/mol, XLogP of 4.14, 10 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]pentanamide is sourced from PubChem (CID 11539372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).