N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide

C14H24N2O3S — CID 95333224

IUPACN-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1
InChIInChI=1S/C14H24N2O3S/c1-11(2)8-14(17)15-12-9-20(18,19)10-13(12)16-6-4-3-5-7-16/h8,12-13H,3-7,9-10H2,1-2H3,(H,15,17)/t12-,13+/m1/s1
InChIKeyKPZQPNVESYWXJW-OLZOCXBDSA-N
MW300.42 g/mol
LogP0.72
Rot. Bonds3

About N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide

N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide (PubChem CID 95333224) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide
PubChem CID95333224
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC NameN-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1
InChIInChI=1S/C14H24N2O3S/c1-11(2)8-14(17)15-12-9-20(18,19)10-13(12)16-6-4-3-5-7-16/h8,12-13H,3-7,9-10H2,1-2H3,(H,15,17)/t12-,13+/m1/s1
InChIKeyKPZQPNVESYWXJW-OLZOCXBDSA-N
XLogP0.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]cyclooctanecarboxamide
CID 97216677
N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]cyclopropanecarboxamide
CID 95284678
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3-dimethylbutanamide
CID 95281956
(1S)-N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 124729767
2-cyclohexyl-N-[(3S,4S)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]acetamide
CID 95313255
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]formamide
CID 99976964
(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 56522333
(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 56520798
N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-methylfuran-3-carboxamide
CID 95298515
N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]-5-methylpyrazine-2-carboxamide
CID 52872099
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]furan-2-carboxamide
CID 95327047
N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]naphthalene-1-carboxamide
CID 97017849

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide?
The IUPAC name of N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide (CID 95333224) is N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide?
The canonical SMILES for N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide is CC(C)=CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1.
What is the InChIKey of N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide?
The InChIKey is KPZQPNVESYWXJW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-11(2)8-14(17)15-12-9-20(18,19)10-13(12)16-6-4-3-5-7-16/h8,12-13H,3-7,9-10H2,1-2H3,(H,15,17)/t12-,13+/m1/s1.
What are the key properties of N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide?
N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide has a molecular weight of 300.42 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide is sourced from PubChem (CID 95333224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).