(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C24H31N3O2S — CID 56569253

IUPAC(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCC(C)=CCN1CCC(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)CC1
InChIInChI=1S/C24H31N3O2S/c1-18(2)9-12-27-13-10-21(11-14-27)26-24(28)8-7-20-5-4-6-23(15-20)29-16-22-17-30-19(3)25-22/h4-9,15,17,21H,10-14,16H2,1-3H3,(H,26,28)/b8-7+
InChIKeyMTRAWZHDWZQDHN-BQYQJAHWSA-N
MW425.60 g/mol
LogP4.59
Rot. Bonds8

About (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 56569253) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID56569253
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCC(C)=CCN1CCC(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)CC1
InChIInChI=1S/C24H31N3O2S/c1-18(2)9-12-27-13-10-21(11-14-27)26-24(28)8-7-20-5-4-6-23(15-20)29-16-22-17-30-19(3)25-22/h4-9,15,17,21H,10-14,16H2,1-3H3,(H,26,28)/b8-7+
InChIKeyMTRAWZHDWZQDHN-BQYQJAHWSA-N
XLogP4.59
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylcyclohexyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 74300519
(E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 26014093
(E)-N'-(4-methoxypyrimidin-2-yl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enehydrazide
CID 55619378
2-chloro-N-cyclopropyl-4-[3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]benzamide
CID 55805405
N-(1-acetylpiperidin-4-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46657248
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 103599713
(E)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55963725
(E)-N-(3-methoxyphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590331
N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 103598767
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(1-phenylethyl)prop-2-enamide
CID 16590226
(E)-N-(2-iodophenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 16590459
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 46571641

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 56569253) is (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is CC(C)=CCN1CCC(NC(=O)/C=C/c2cccc(OCc3csc(C)n3)c2)CC1.
What is the InChIKey of (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is MTRAWZHDWZQDHN-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-18(2)9-12-27-13-10-21(11-14-27)26-24(28)8-7-20-5-4-6-23(15-20)29-16-22-17-30-19(3)25-22/h4-9,15,17,21H,10-14,16H2,1-3H3,(H,26,28)/b8-7+.
What are the key properties of (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 425.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 56569253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).