2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid

C18H20N4O5S — CID 159503740

IUPAC2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid
SMILESCc1ccc(C#N)c(SC(CCCN)c2ccno2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H16N4OS.C4H4O4/c1-10-4-5-11(9-16)14(18-10)20-13(3-2-7-15)12-6-8-17-19-12;5-3(6)1-2-4(7)8/h4-6,8,13H,2-3,7,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLZSIIGHWEKJKFA-WLHGVMLRSA-N
MW404.45 g/mol
LogP2.53
Rot. Bonds8

About 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid

2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid (PubChem CID 159503740) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid
PubChem CID159503740
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid
SMILESCc1ccc(C#N)c(SC(CCCN)c2ccno2)n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H16N4OS.C4H4O4/c1-10-4-5-11(9-16)14(18-10)20-13(3-2-7-15)12-6-8-17-19-12;5-3(6)1-2-4(7)8/h4-6,8,13H,2-3,7,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLZSIIGHWEKJKFA-WLHGVMLRSA-N
XLogP2.53
TPSA163.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355130
2-[(1R,3S)-3-amino-4-hydroxy-1-phenylbutyl]sulfanyl-6-(difluoromethyl)pyridine-3-carbonitrile;but-2-enedioic acid
CID 158393377
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
2-[[3-cyano-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 53269793
tert-butyl (4S)-4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-2-(1,2-oxazol-3-yl)ethyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 91367598
N-(3-cyano-6-methyl-2-pyridinyl)acetamide
CID 130007246
3-amino-3-(5-cyano-6-methylsulfanyl-2-pyridinyl)propanoic acid
CID 170872659
4-[2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290263
6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 53290791
(2S)-2-[(3-cyano-6-pyridin-3-yl-2-pyridinyl)sulfanyl]propanoic acid
CID 753316
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 62771802

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid?
The IUPAC name of 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid (CID 159503740) is 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid?
The canonical SMILES for 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid is Cc1ccc(C#N)c(SC(CCCN)c2ccno2)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid?
The InChIKey is LZSIIGHWEKJKFA-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H16N4OS.C4H4O4/c1-10-4-5-11(9-16)14(18-10)20-13(3-2-7-15)12-6-8-17-19-12;5-3(6)1-2-4(7)8/h4-6,8,13H,2-3,7,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid?
2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid has a molecular weight of 404.45 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(1,2-oxazol-5-yl)butyl]sulfanyl-6-methylpyridine-3-carbonitrile;(E)-but-2-enedioic acid is sourced from PubChem (CID 159503740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).