(E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

C18H20N2OS — CID 110308213

IUPAC(E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C18H20N2OS/c1-14(13-15-5-3-2-4-6-15)18(21)20-10-7-16(8-11-20)17-19-9-12-22-17/h2-6,9,12-13,16H,7-8,10-11H2,1H3/b14-13+
InChIKeyMJKBTILNEFHZAQ-BUHFOSPRSA-N
MW312.44 g/mol
LogP3.95
Rot. Bonds3

About (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one

(E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 110308213) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID110308213
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C18H20N2OS/c1-14(13-15-5-3-2-4-6-15)18(21)20-10-7-16(8-11-20)17-19-9-12-22-17/h2-6,9,12-13,16H,7-8,10-11H2,1H3/b14-13+
InChIKeyMJKBTILNEFHZAQ-BUHFOSPRSA-N
XLogP3.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one (CID 110308213) is (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is C/C(=C\c1ccccc1)C(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MJKBTILNEFHZAQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-14(13-15-5-3-2-4-6-15)18(21)20-10-7-16(8-11-20)17-19-9-12-22-17/h2-6,9,12-13,16H,7-8,10-11H2,1H3/b14-13+.
What are the key properties of (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 312.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 110308213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).