1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one

C14H20N2OS — CID 112727360

IUPAC1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C14H20N2OS/c1-2-5-14(17)16-8-4-7-15(9-10-16)12-13-6-3-11-18-13/h2-3,5-6,11H,4,7-10,12H2,1H3
InChIKeyOFMUDNUYUVUEQB-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.36
Rot. Bonds3

About 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one

1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one (PubChem CID 112727360) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
PubChem CID112727360
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C14H20N2OS/c1-2-5-14(17)16-8-4-7-15(9-10-16)12-13-6-3-11-18-13/h2-3,5-6,11H,4,7-10,12H2,1H3
InChIKeyOFMUDNUYUVUEQB-UHFFFAOYSA-N
XLogP2.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.36
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

(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60949286
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
3-(cyclopropylamino)-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60945653
N-propan-2-yl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185587
1-(azepan-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 78808495

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one (CID 112727360) is 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one is CC=CC(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one?
The InChIKey is OFMUDNUYUVUEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-2-5-14(17)16-8-4-7-15(9-10-16)12-13-6-3-11-18-13/h2-3,5-6,11H,4,7-10,12H2,1H3.
What are the key properties of 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one?
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one has a molecular weight of 264.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one is sourced from PubChem (CID 112727360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).