(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide

C18H27N3O2S — CID 75407935

IUPAC(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cnc(C(C)(C)C)s1)C(=O)N1CCCCC1
InChIInChI=1S/C18H27N3O2S/c1-13(16(23)21-10-6-5-7-11-21)20-15(22)9-8-14-12-19-17(24-14)18(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,20,22)/b9-8+/t13-/m0/s1
InChIKeyBKECKBRZFVYLPG-XEHSLEBBSA-N
MW349.50 g/mol
LogP2.97
Rot. Bonds4

About (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide

(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide (PubChem CID 75407935) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
PubChem CID75407935
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1cnc(C(C)(C)C)s1)C(=O)N1CCCCC1
InChIInChI=1S/C18H27N3O2S/c1-13(16(23)21-10-6-5-7-11-21)20-15(22)9-8-14-12-19-17(24-14)18(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,20,22)/b9-8+/t13-/m0/s1
InChIKeyBKECKBRZFVYLPG-XEHSLEBBSA-N
XLogP2.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.97
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-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide (CID 75407935) is (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1cnc(C(C)(C)C)s1)C(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide?
The InChIKey is BKECKBRZFVYLPG-XEHSLEBBSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(16(23)21-10-6-5-7-11-21)20-15(22)9-8-14-12-19-17(24-14)18(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,20,22)/b9-8+/t13-/m0/s1.
What are the key properties of (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide?
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide has a molecular weight of 349.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 75407935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).