(E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C16H22N2O2S — CID 134161747

IUPAC(E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C16H22N2O2S/c19-16(5-4-15-3-1-12-21-15)18-8-2-7-17(9-10-18)14-6-11-20-13-14/h1,3-5,12,14H,2,6-11,13H2/b5-4+
InChIKeyGJLFGGZUMPBPPK-SNAWJCMRSA-N
MW306.43 g/mol
LogP2.08
Rot. Bonds3

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

(E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 134161747) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID134161747
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)N1CCCN(C2CCOC2)CC1
InChIInChI=1S/C16H22N2O2S/c19-16(5-4-15-3-1-12-21-15)18-8-2-7-17(9-10-18)14-6-11-20-13-14/h1,3-5,12,14H,2,6-11,13H2/b5-4+
InChIKeyGJLFGGZUMPBPPK-SNAWJCMRSA-N
XLogP2.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.08
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-cyclobutyl-1,4-diazepan-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 131702219
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-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
3-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-oxazinan-2-one
CID 3254480
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
(E)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122335201
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
(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-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 134161747) is (E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCCN(C2CCOC2)CC1.
What is the InChIKey of (E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is GJLFGGZUMPBPPK-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-16(5-4-15-3-1-12-21-15)18-8-2-7-17(9-10-18)14-6-11-20-13-14/h1,3-5,12,14H,2,6-11,13H2/b5-4+.
What are the key properties of (E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 306.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(oxolan-3-yl)-1,4-diazepan-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 134161747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).