(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C16H19N3OS — CID 90493176

IUPAC(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C16H19N3OS/c20-16(4-3-15-2-1-11-21-15)19-8-5-14(6-9-19)12-18-10-7-17-13-18/h1-4,7,10-11,13-14H,5-6,8-9,12H2/b4-3+
InChIKeyGVOGFCZBOCDTJU-ONEGZZNKSA-N
MW301.42 g/mol
LogP2.90
Rot. Bonds4

About (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 90493176) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID90493176
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C16H19N3OS/c20-16(4-3-15-2-1-11-21-15)19-8-5-14(6-9-19)12-18-10-7-17-13-18/h1-4,7,10-11,13-14H,5-6,8-9,12H2/b4-3+
InChIKeyGVOGFCZBOCDTJU-ONEGZZNKSA-N
XLogP2.90
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.90
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

(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 4994763
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134029930
(E)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122338212
(E)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 47035127
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 90493176) is (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GVOGFCZBOCDTJU-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-16(4-3-15-2-1-11-21-15)19-8-5-14(6-9-19)12-18-10-7-17-13-18/h1-4,7,10-11,13-14H,5-6,8-9,12H2/b4-3+.
What are the key properties of (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 301.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 90493176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).