(E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C19H25N3OS — CID 52992565

IUPAC(E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)c1nccn1CC1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C19H25N3OS/c1-15(2)19-20-9-12-22(19)14-16-7-10-21(11-8-16)18(23)6-5-17-4-3-13-24-17/h3-6,9,12-13,15-16H,7-8,10-11,14H2,1-2H3/b6-5+
InChIKeyMHKPGHHYENRDHU-AATRIKPKSA-N
MW343.50 g/mol
LogP4.02
Rot. Bonds5

About (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 52992565) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID52992565
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name(E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)c1nccn1CC1CCN(C(=O)/C=C/c2cccs2)CC1
InChIInChI=1S/C19H25N3OS/c1-15(2)19-20-9-12-22(19)14-16-7-10-21(11-8-16)18(23)6-5-17-4-3-13-24-17/h3-6,9,12-13,15-16H,7-8,10-11,14H2,1-2H3/b6-5+
InChIKeyMHKPGHHYENRDHU-AATRIKPKSA-N
XLogP4.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 52992565) is (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is CC(C)c1nccn1CC1CCN(C(=O)/C=C/c2cccs2)CC1.
What is the InChIKey of (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is MHKPGHHYENRDHU-AATRIKPKSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-15(2)19-20-9-12-22(19)14-16-7-10-21(11-8-16)18(23)6-5-17-4-3-13-24-17/h3-6,9,12-13,15-16H,7-8,10-11,14H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 343.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 52992565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).