N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide

C19H25N3O4S2 — CID 89237216

IUPACN-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(-c3cnco3)s2)C(C)(C)C1
InChIInChI=1S/C19H25N3O4S2/c1-6-16(23)21-13-9-18(2,3)22(19(4,5)10-13)28(24,25)17-8-7-15(27-17)14-11-20-12-26-14/h6-8,11-13H,1,9-10H2,2-5H3,(H,21,23)
InChIKeyQOQOCPGXEHEFON-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.42
Rot. Bonds5

About N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide

N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide (PubChem CID 89237216) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide
PubChem CID89237216
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC NameN-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(-c3cnco3)s2)C(C)(C)C1
InChIInChI=1S/C19H25N3O4S2/c1-6-16(23)21-13-9-18(2,3)22(19(4,5)10-13)28(24,25)17-8-7-15(27-17)14-11-20-12-26-14/h6-8,11-13H,1,9-10H2,2-5H3,(H,21,23)
InChIKeyQOQOCPGXEHEFON-UHFFFAOYSA-N
XLogP3.42
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide?
The IUPAC name of N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide (CID 89237216) is N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide?
The canonical SMILES for N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide is C=CC(=O)NC1CC(C)(C)N(S(=O)(=O)c2ccc(-c3cnco3)s2)C(C)(C)C1.
What is the InChIKey of N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide?
The InChIKey is QOQOCPGXEHEFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-6-16(23)21-13-9-18(2,3)22(19(4,5)10-13)28(24,25)17-8-7-15(27-17)14-11-20-12-26-14/h6-8,11-13H,1,9-10H2,2-5H3,(H,21,23).
What are the key properties of N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide?
N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide has a molecular weight of 423.56 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,6,6-tetramethyl-1-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]prop-2-enamide is sourced from PubChem (CID 89237216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).