3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide

C17H27N3O2S — CID 71995171

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide
SMILESCC(CN1CCOCC1)NC(=O)C=Cc1cnc(C(C)(C)C)s1
InChIInChI=1S/C17H27N3O2S/c1-13(12-20-7-9-22-10-8-20)19-15(21)6-5-14-11-18-16(23-14)17(2,3)4/h5-6,11,13H,7-10,12H2,1-4H3,(H,19,21)
InChIKeyWMKXZGXOQQRTGE-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.29
Rot. Bonds5

About 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide

3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide (PubChem CID 71995171) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide
PubChem CID71995171
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide
SMILESCC(CN1CCOCC1)NC(=O)C=Cc1cnc(C(C)(C)C)s1
InChIInChI=1S/C17H27N3O2S/c1-13(12-20-7-9-22-10-8-20)19-15(21)6-5-14-11-18-16(23-14)17(2,3)4/h5-6,11,13H,7-10,12H2,1-4H3,(H,19,21)
InChIKeyWMKXZGXOQQRTGE-UHFFFAOYSA-N
XLogP2.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide (CID 71995171) is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide is CC(CN1CCOCC1)NC(=O)C=Cc1cnc(C(C)(C)C)s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide?
The InChIKey is WMKXZGXOQQRTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13(12-20-7-9-22-10-8-20)19-15(21)6-5-14-11-18-16(23-14)17(2,3)4/h5-6,11,13H,7-10,12H2,1-4H3,(H,19,21).
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide?
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide has a molecular weight of 337.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1-morpholin-4-ylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 71995171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).