N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide

C17H27N3O4S2 — CID 163747525

IUPACN-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide
SMILESCSSC(C)(C)CCC(=O)NCCCOc1cc(CO)nc(CN=O)c1
InChIInChI=1S/C17H27N3O4S2/c1-17(2,26-25-3)6-5-16(22)18-7-4-8-24-15-9-13(11-19-23)20-14(10-15)12-21/h9-10,21H,4-8,11-12H2,1-3H3,(H,18,22)
InChIKeyLNDAPEOXECOBKA-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.30
Rot. Bonds13

About N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide

N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide (PubChem CID 163747525) has the molecular formula C17H27N3O4S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide.

Molecular Properties

Compound NameN-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide
PubChem CID163747525
Molecular FormulaC17H27N3O4S2
Molecular Weight401.55 g/mol
Exact Mass401.14
IUPAC NameN-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide
SMILESCSSC(C)(C)CCC(=O)NCCCOc1cc(CO)nc(CN=O)c1
InChIInChI=1S/C17H27N3O4S2/c1-17(2,26-25-3)6-5-16(22)18-7-4-8-24-15-9-13(11-19-23)20-14(10-15)12-21/h9-10,21H,4-8,11-12H2,1-3H3,(H,18,22)
InChIKeyLNDAPEOXECOBKA-UHFFFAOYSA-N
XLogP3.30
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]pentyl]-4-methyl-4-(methyldisulfanyl)pentanamide
CID 143515763
3-[2-[2-[2-[2-[[2-[5-[4-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]sulfanylacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 67032312
4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylic acid
CID 171429232
diethyl 4-[4-methyl-4-(methyldisulfanyl)pentoxy]pyridine-2,6-dicarboxylate
CID 86671278
methyl 3-[2-[2-[2-[5-[1-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158205396
tert-butyl N-[2-[[2,6-bis(hydroxymethyl)-4-pyridinyl]oxy]ethyl]carbamate;diethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-2,6-dicarboxylate
CID 157310540
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide
CID 46524305
N-[3-(4-methoxyphenoxy)propyl]-4-(methylamino)butanamide;hydrochloride
CID 119747931
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]butanamide
CID 113103032
N-[2-(3,5-dimethoxyphenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119822601
2-amino-N-[3-(3,5-dimethoxyphenoxy)propyl]acetamide;hydrochloride
CID 119344811
methyl-[6-[(4-methyl-4-methylsulfanylpentanoyl)amino]hexoxy]phosphinate
CID 162711103

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The IUPAC name of N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide (CID 163747525) is N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide.
What is the SMILES notation for N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The canonical SMILES for N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide is CSSC(C)(C)CCC(=O)NCCCOc1cc(CO)nc(CN=O)c1.
What is the InChIKey of N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide?
The InChIKey is LNDAPEOXECOBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S2/c1-17(2,26-25-3)6-5-16(22)18-7-4-8-24-15-9-13(11-19-23)20-14(10-15)12-21/h9-10,21H,4-8,11-12H2,1-3H3,(H,18,22).
What are the key properties of N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide?
N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide has a molecular weight of 401.55 g/mol, XLogP of 3.30, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(hydroxymethyl)-6-(nitrosomethyl)-4-pyridinyl]oxy]propyl]-4-methyl-4-(methyldisulfanyl)pentanamide is sourced from PubChem (CID 163747525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).