3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one

C17H26N2O2S — CID 71994747

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOCC1CCN(C(=O)C=Cc2cnc(C(C)(C)C)s2)CC1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)16-18-11-14(22-16)5-6-15(20)19-9-7-13(8-10-19)12-21-4/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyHLMSETWOKUSCMI-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.34
Rot. Bonds4

About 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one

3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 71994747) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID71994747
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCOCC1CCN(C(=O)C=Cc2cnc(C(C)(C)C)s2)CC1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)16-18-11-14(22-16)5-6-15(20)19-9-7-13(8-10-19)12-21-4/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyHLMSETWOKUSCMI-UHFFFAOYSA-N
XLogP3.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 71994747) is 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one is COCC1CCN(C(=O)C=Cc2cnc(C(C)(C)C)s2)CC1.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HLMSETWOKUSCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)16-18-11-14(22-16)5-6-15(20)19-9-7-13(8-10-19)12-21-4/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one?
3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 322.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-5-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71994747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).