(E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C25H30N4O2S — CID 28810588

IUPAC(E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)cc1)Cc1cnn(C)c1
InChIInChI=1S/C25H30N4O2S/c1-27(18-21-16-26-28(2)19-21)17-20-5-7-22(8-6-20)31-23-11-13-29(14-12-23)25(30)10-9-24-4-3-15-32-24/h3-10,15-16,19,23H,11-14,17-18H2,1-2H3/b10-9+
InChIKeyZGFYBESDBBGSIK-MDZDMXLPSA-N
MW450.61 g/mol
LogP4.20
Rot. Bonds8

About (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 28810588) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID28810588
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name(E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)cc1)Cc1cnn(C)c1
InChIInChI=1S/C25H30N4O2S/c1-27(18-21-16-26-28(2)19-21)17-20-5-7-22(8-6-20)31-23-11-13-29(14-12-23)25(30)10-9-24-4-3-15-32-24/h3-10,15-16,19,23H,11-14,17-18H2,1-2H3/b10-9+
InChIKeyZGFYBESDBBGSIK-MDZDMXLPSA-N
XLogP4.20
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[4-[[methyl(quinolin-6-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42432820
[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26341803
1-[4-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74801065
(E)-1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131690017
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
1-[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136713
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 126467188
1-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 171136838
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 28810588) is (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3cccs3)CC2)cc1)Cc1cnn(C)c1.
What is the InChIKey of (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is ZGFYBESDBBGSIK-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-27(18-21-16-26-28(2)19-21)17-20-5-7-22(8-6-20)31-23-11-13-29(14-12-23)25(30)10-9-24-4-3-15-32-24/h3-10,15-16,19,23H,11-14,17-18H2,1-2H3/b10-9+.
What are the key properties of (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 450.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 28810588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).