(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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Related Compounds

2-[1-[2-Methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 16669522
(4-((2-methyl-1H-imidazol-1-yl)methyl)piperidin-1-yl)(thiophen-2-yl)methanone
CID 52992571
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 53555907
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 53566727
[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 53591769
1-(3-Imidazol-1-ylpiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 53599572
(2,5-Dimethylthiophen-3-yl)-[3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 53604229
5-[3-(2-Propan-2-ylimidazol-1-yl)piperidine-1-carbonyl]thiophene-3-carboxamide
CID 53626072
3-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}-1,3-oxazinan-2-one
CID 56899674
3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(3-thienylacetyl)piperidine
CID 70764864
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-3-thienyl)carbonyl]piperidine
CID 72889327
2-(Imidazol-1-ylmethyl)-9-(thiophen-2-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382248

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).