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

C19H26N2O2S — CID 134029930

IUPAC(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H26N2O2S/c22-18(8-7-17-6-5-15-24-17)20-13-9-16(10-14-20)19(23)21-11-3-1-2-4-12-21/h5-8,15-16H,1-4,9-14H2/b8-7+
InChIKeyQRXKWSUTWJYTEC-BQYQJAHWSA-N
MW346.50 g/mol
LogP3.40
Rot. Bonds3

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

(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 134029930) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID134029930
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H26N2O2S/c22-18(8-7-17-6-5-15-24-17)20-13-9-16(10-14-20)19(23)21-11-3-1-2-4-12-21/h5-8,15-16H,1-4,9-14H2/b8-7+
InChIKeyQRXKWSUTWJYTEC-BQYQJAHWSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 131702219
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-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70848789
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 46409969
(2S)-1-[1-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 98756236
(2R)-1-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 95281489

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 134029930) is (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is QRXKWSUTWJYTEC-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H26N2O2S/c22-18(8-7-17-6-5-15-24-17)20-13-9-16(10-14-20)19(23)21-11-3-1-2-4-12-21/h5-8,15-16H,1-4,9-14H2/b8-7+.
What are the key properties of (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 346.50 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 134029930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).