N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide

C17H28N2OS — CID 56850159

IUPACN-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide
SMILESCCCC(NCCSc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H28N2OS/c1-5-9-15(16(20)19-17(2,3)4)18-12-13-21-14-10-7-6-8-11-14/h6-8,10-11,15,18H,5,9,12-13H2,1-4H3,(H,19,20)
InChIKeyNIKGNHGYVZCCAE-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.45
Rot. Bonds8

About N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide

N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide (PubChem CID 56850159) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide
PubChem CID56850159
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide
SMILESCCCC(NCCSc1ccccc1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H28N2OS/c1-5-9-15(16(20)19-17(2,3)4)18-12-13-21-14-10-7-6-8-11-14/h6-8,10-11,15,18H,5,9,12-13H2,1-4H3,(H,19,20)
InChIKeyNIKGNHGYVZCCAE-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 875577
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4-(4-((4-Fluorophenyl)thio)butanoyl)-3-methylpiperazin-2-one
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2-(4-fluorophenyl)sulfanyl-N-(2-oxoazepan-3-yl)acetamide
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N-butyl-2-methyl-1-(2-phenylsulfanylacetyl)azetidine-2-carboxamide
CID 49786251
2-methyl-N-(2-methylpropyl)-1-(2-phenylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 49795721
N-methyl-2-[4-[[methyl(2-phenylsulfanylethyl)amino]methyl]piperidin-1-yl]acetamide
CID 72006526
N-[2-(2-phenylsulfanylethylamino)ethyl]cyclohexanecarboxamide
CID 134129931
N-(pentan-3-yl)-2-(phenylsulfanyl)acetamide
CID 1122020
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CID 2889127

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide?
The IUPAC name of N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide (CID 56850159) is N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide.
What is the SMILES notation for N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide?
The canonical SMILES for N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide is CCCC(NCCSc1ccccc1)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide?
The InChIKey is NIKGNHGYVZCCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-5-9-15(16(20)19-17(2,3)4)18-12-13-21-14-10-7-6-8-11-14/h6-8,10-11,15,18H,5,9,12-13H2,1-4H3,(H,19,20).
What are the key properties of N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide?
N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide has a molecular weight of 308.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(2-phenylsulfanylethylamino)pentanamide is sourced from PubChem (CID 56850159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).