(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one

C16H22N2OS — CID 131702219

IUPAC(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C16H22N2OS/c19-16(8-7-15-6-2-13-20-15)18-10-3-9-17(11-12-18)14-4-1-5-14/h2,6-8,13-14H,1,3-5,9-12H2/b8-7+
InChIKeyVTJCTCXNRSAVLY-BQYQJAHWSA-N
MW290.43 g/mol
LogP2.85
Rot. Bonds3

About (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one

(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 131702219) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID131702219
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCCN(C2CCC2)CC1
InChIInChI=1S/C16H22N2OS/c19-16(8-7-15-6-2-13-20-15)18-10-3-9-17(11-12-18)14-4-1-5-14/h2,6-8,13-14H,1,3-5,9-12H2/b8-7+
InChIKeyVTJCTCXNRSAVLY-BQYQJAHWSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.85
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

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-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 134161747
(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-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
tert-butyl 4-[(E)-3-thiophen-2-ylprop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 95752769
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(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
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
3-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-oxazinan-2-one
CID 3254480

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one (CID 131702219) is (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCCN(C2CCC2)CC1.
What is the InChIKey of (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is VTJCTCXNRSAVLY-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-16(8-7-15-6-2-13-20-15)18-10-3-9-17(11-12-18)14-4-1-5-14/h2,6-8,13-14H,1,3-5,9-12H2/b8-7+.
What are the key properties of (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 290.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 131702219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).