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

C20H22N2O3S — CID 41308316

IUPAC(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/c3csc(C)n3)CC2)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-21-17(13-26-14)5-8-19(23)22-11-9-16(10-12-22)20(24)15-3-6-18(25-2)7-4-15/h3-8,13,16H,9-12H2,1-2H3/b8-5+
InChIKeyPKKLSSCFBMCFAA-VMPITWQZSA-N
MW370.47 g/mol
LogP3.59
Rot. Bonds5

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

(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 41308316) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID41308316
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)/C=C/c3csc(C)n3)CC2)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-21-17(13-26-14)5-8-19(23)22-11-9-16(10-12-22)20(24)15-3-6-18(25-2)7-4-15/h3-8,13,16H,9-12H2,1-2H3/b8-5+
InChIKeyPKKLSSCFBMCFAA-VMPITWQZSA-N
XLogP3.59
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 41308318
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 51324567
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
(Z)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-phenylbut-2-en-1-one
CID 55909786
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 41307024
3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937524
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 110887273
(E)-1-(4-benzoylpiperidin-1-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-en-1-one
CID 41310347
(4-methoxyphenyl)-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]methanone
CID 167817734
(4-methoxyphenyl)-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25473895
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 41308316) is (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is COc1ccc(C(=O)C2CCN(C(=O)/C=C/c3csc(C)n3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is PKKLSSCFBMCFAA-VMPITWQZSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-21-17(13-26-14)5-8-19(23)22-11-9-16(10-12-22)20(24)15-3-6-18(25-2)7-4-15/h3-8,13,16H,9-12H2,1-2H3/b8-5+.
What are the key properties of (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 370.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 41308316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).