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

C26H29N3O2S — CID 26014093

IUPAC(E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccc(/C=C/C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cs1
InChIInChI=1S/C26H29N3O2S/c1-20-27-24(19-32-20)18-31-25-10-7-21(8-11-25)9-12-26(30)28-23-13-15-29(16-14-23)17-22-5-3-2-4-6-22/h2-12,19,23H,13-18H2,1H3,(H,28,30)/b12-9+
InChIKeyULECGBMEODPLBV-FMIVXFBMSA-N
MW447.60 g/mol
LogP4.82
Rot. Bonds8

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

(E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 26014093) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
PubChem CID26014093
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Name(E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
SMILESCc1nc(COc2ccc(/C=C/C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cs1
InChIInChI=1S/C26H29N3O2S/c1-20-27-24(19-32-20)18-31-25-10-7-21(8-11-25)9-12-26(30)28-23-13-15-29(16-14-23)17-22-5-3-2-4-6-22/h2-12,19,23H,13-18H2,1H3,(H,28,30)/b12-9+
InChIKeyULECGBMEODPLBV-FMIVXFBMSA-N
XLogP4.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.82
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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Related Compounds

(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-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 56569253
(E)-N-benzyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46697459
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
(E)-N-(2-adamantyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 18270918
benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
CID 26053102
(4-benzylpiperazin-1-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanone
CID 9041632
N-(4-methylcyclohexyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 74300519
(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55494367
N-(1-benzylpiperidin-4-yl)-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 175194789
(E)-N-(2-acetylphenyl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43038752
(E)-3-(4-phenylmethoxyphenyl)-N-piperidin-4-ylprop-2-enamide
CID 127217554

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 26014093) is (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is Cc1nc(COc2ccc(/C=C/C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cs1.
What is the InChIKey of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
The InChIKey is ULECGBMEODPLBV-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-20-27-24(19-32-20)18-31-25-10-7-21(8-11-25)9-12-26(30)28-23-13-15-29(16-14-23)17-22-5-3-2-4-6-22/h2-12,19,23H,13-18H2,1H3,(H,28,30)/b12-9+.
What are the key properties of (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?
(E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 447.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzylpiperidin-4-yl)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 26014093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).