(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide

C18H19N3O2S — CID 95322779

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N[C@@H]2CCCN(c3ccccc3)C2=O)cs1
InChIInChI=1S/C18H19N3O2S/c1-13-19-14(12-24-13)9-10-17(22)20-16-8-5-11-21(18(16)23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3,(H,20,22)/b10-9+/t16-/m1/s1
InChIKeyBXMNNZZCMGYSQW-ZNFPLGDCSA-N
MW341.44 g/mol
LogP2.78
Rot. Bonds4

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide

(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide (PubChem CID 95322779) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide
PubChem CID95322779
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide
SMILESCc1nc(/C=C/C(=O)N[C@@H]2CCCN(c3ccccc3)C2=O)cs1
InChIInChI=1S/C18H19N3O2S/c1-13-19-14(12-24-13)9-10-17(22)20-16-8-5-11-21(18(16)23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3,(H,20,22)/b10-9+/t16-/m1/s1
InChIKeyBXMNNZZCMGYSQW-ZNFPLGDCSA-N
XLogP2.78
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide (CID 95322779) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide is Cc1nc(/C=C/C(=O)N[C@@H]2CCCN(c3ccccc3)C2=O)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide?
The InChIKey is BXMNNZZCMGYSQW-ZNFPLGDCSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-19-14(12-24-13)9-10-17(22)20-16-8-5-11-21(18(16)23)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3,(H,20,22)/b10-9+/t16-/m1/s1.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide has a molecular weight of 341.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[(3R)-2-oxo-1-phenylpiperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 95322779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).