2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C17H28N2O2S — CID 174834868

IUPAC2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESC=CCN(CCCCC)C(=O)C(=C)C.O=C1C[C@H]2SCCN12
InChIInChI=1S/C12H21NO.C5H7NOS/c1-5-7-8-10-13(9-6-2)12(14)11(3)4;7-4-3-5-6(4)1-2-8-5/h6H,2-3,5,7-10H2,1,4H3;5H,1-3H2/t;5-/m.1/s1
InChIKeyOUPZPGIHWYWSFM-QDXATWJZSA-N
MW324.49 g/mol
LogP3.06
Rot. Bonds7

About 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one

2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 174834868) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID174834868
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESC=CCN(CCCCC)C(=O)C(=C)C.O=C1C[C@H]2SCCN12
InChIInChI=1S/C12H21NO.C5H7NOS/c1-5-7-8-10-13(9-6-2)12(14)11(3)4;7-4-3-5-6(4)1-2-8-5/h6H,2-3,5,7-10H2,1,4H3;5H,1-3H2/t;5-/m.1/s1
InChIKeyOUPZPGIHWYWSFM-QDXATWJZSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(8-hydroxyoctyl)-2-methyl-N-prop-2-enylprop-2-enamide
CID 135128662
N-butyl-2-methyl-N-pentylprop-2-enamide
CID 87098831
N-butyl-2-methyl-N-octylprop-2-enamide
CID 20743986
N-[2-(dimethylamino)ethyl]-2-methyl-N-prop-2-enylprop-2-enamide
CID 135128686
pentyl(prop-2-enyl)carbamodithioic acid
CID 87918210
N-(methoxymethyl)-2-methyl-N-octylprop-2-enamide
CID 139967484
octadecyl(prop-2-enyl)carbamodithioic acid
CID 132820438
1-heptyl-1-prop-2-enylthiourea
CID 20555248
N-benzyl-N-dodecyl-2-methylprop-2-enamide
CID 141486609
2-methyl-N-pentylprop-2-enehydrazide
CID 87197020
2-methyl-N-[(E)-4-[2-oxopropanoyl(prop-2-enyl)amino]but-2-enyl]-N-prop-2-enylprop-2-enamide
CID 155454680
N,2-dimethyl-N-tetracosylprop-2-enamide
CID 87262023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 174834868) is 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is C=CCN(CCCCC)C(=O)C(=C)C.O=C1C[C@H]2SCCN12.
What is the InChIKey of 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is OUPZPGIHWYWSFM-QDXATWJZSA-N. The full InChI is InChI=1S/C12H21NO.C5H7NOS/c1-5-7-8-10-13(9-6-2)12(14)11(3)4;7-4-3-5-6(4)1-2-8-5/h6H,2-3,5,7-10H2,1,4H3;5H,1-3H2/t;5-/m.1/s1.
What are the key properties of 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 324.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-pentyl-N-prop-2-enylprop-2-enamide;(5R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 174834868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).