N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide

C16H26N2OS — CID 168749214

IUPACN-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide
SMILESCc1ccc(CCCC(=O)NCCC(N)CCS)cc1
InChIInChI=1S/C16H26N2OS/c1-13-5-7-14(8-6-13)3-2-4-16(19)18-11-9-15(17)10-12-20/h5-8,15,20H,2-4,9-12,17H2,1H3,(H,18,19)
InChIKeyYMMDATMALFUJMZ-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.47
Rot. Bonds9

About N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide

N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide (PubChem CID 168749214) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide
PubChem CID168749214
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide
SMILESCc1ccc(CCCC(=O)NCCC(N)CCS)cc1
InChIInChI=1S/C16H26N2OS/c1-13-5-7-14(8-6-13)3-2-4-16(19)18-11-9-15(17)10-12-20/h5-8,15,20H,2-4,9-12,17H2,1H3,(H,18,19)
InChIKeyYMMDATMALFUJMZ-UHFFFAOYSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
N-[2-(2-aminoethoxy)ethyl]-4-(4-methylphenyl)butanamide
CID 82354281
N-(3-chlorobutyl)-3-(4-methylphenyl)propanamide
CID 114301818
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)butanamide
CID 177221343
2-methyl-3-[4-(4-methylphenyl)butanoylamino]propanoic acid
CID 119236583
ethene;N-[(Z)-4-ethenylhex-4-enyl]-4-(4-methylphenyl)butanamide
CID 144925838
N-(2-cyclopentylethyl)-4-(4-methylphenyl)butanamide
CID 55774639
2-amino-N'-[4-(4-methylphenyl)butanoyl]heptanediamide
CID 168749198
N-(2-amino-2-oxoethyl)-5-(4-methylphenyl)pentanamide
CID 56784821
N-[4-(2,5-dioxopyrrol-1-yl)butyl]-4-(4-methylphenyl)butanamide
CID 58473665
N-[2-[2-[2-[2-[2-[2-[2-[2-(4-amino-3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(4-methylphenyl)butanamide
CID 177194400

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide?
The IUPAC name of N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide (CID 168749214) is N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide.
What is the SMILES notation for N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide?
The canonical SMILES for N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide is Cc1ccc(CCCC(=O)NCCC(N)CCS)cc1.
What is the InChIKey of N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide?
The InChIKey is YMMDATMALFUJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-13-5-7-14(8-6-13)3-2-4-16(19)18-11-9-15(17)10-12-20/h5-8,15,20H,2-4,9-12,17H2,1H3,(H,18,19).
What are the key properties of N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide?
N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide has a molecular weight of 294.46 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5-sulfanylpentyl)-4-(4-methylphenyl)butanamide is sourced from PubChem (CID 168749214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).