5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide

C16H26F2N2OS — CID 89256462

IUPAC5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide
SMILESCC1(NC(=O)CCCCNSC(C)(C)C)C=C(F)C=C(F)C1
InChIInChI=1S/C16H26F2N2OS/c1-15(2,3)22-19-8-6-5-7-14(21)20-16(4)10-12(17)9-13(18)11-16/h9-10,19H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyZINQFBSGUBFUGL-UHFFFAOYSA-N
MW332.46 g/mol
LogP4.18
Rot. Bonds7

About 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide

5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide (PubChem CID 89256462) has the molecular formula C16H26F2N2OS and a molecular weight of 332.46 g/mol. Its IUPAC name is 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide.

Molecular Properties

Compound Name5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide
PubChem CID89256462
Molecular FormulaC16H26F2N2OS
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Name5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide
SMILESCC1(NC(=O)CCCCNSC(C)(C)C)C=C(F)C=C(F)C1
InChIInChI=1S/C16H26F2N2OS/c1-15(2,3)22-19-8-6-5-7-14(21)20-16(4)10-12(17)9-13(18)11-16/h9-10,19H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyZINQFBSGUBFUGL-UHFFFAOYSA-N
XLogP4.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide?
The IUPAC name of 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide (CID 89256462) is 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide.
What is the SMILES notation for 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide?
The canonical SMILES for 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide is CC1(NC(=O)CCCCNSC(C)(C)C)C=C(F)C=C(F)C1.
What is the InChIKey of 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide?
The InChIKey is ZINQFBSGUBFUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2OS/c1-15(2,3)22-19-8-6-5-7-14(21)20-16(4)10-12(17)9-13(18)11-16/h9-10,19H,5-8,11H2,1-4H3,(H,20,21).
What are the key properties of 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide?
5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide has a molecular weight of 332.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfanylamino)-N-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pentanamide is sourced from PubChem (CID 89256462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).