[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone

C14H21BrN2OS — CID 80665316

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(CCBr)CC2)s1
InChIInChI=1S/C14H21BrN2OS/c1-2-12-4-5-13(19-12)14(18)17-8-3-7-16(9-6-15)10-11-17/h4-5H,2-3,6-11H2,1H3
InChIKeyXZDLKHJWKFTBKI-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.85
Rot. Bonds4

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone (PubChem CID 80665316) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone
PubChem CID80665316
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCCN(CCBr)CC2)s1
InChIInChI=1S/C14H21BrN2OS/c1-2-12-4-5-13(19-12)14(18)17-8-3-7-16(9-6-15)10-11-17/h4-5H,2-3,6-11H2,1H3
InChIKeyXZDLKHJWKFTBKI-UHFFFAOYSA-N
XLogP2.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-ethylthiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43416286
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(5-ethylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 57442730
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
(5-ethylthiophen-2-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224288
2-[4-(5-ethylthiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 62317957
1-(5-ethylthiophene-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133849
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
(5-ethylthiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17249502
[4-(2-bromoethyl)piperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 80661017
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone (CID 80665316) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone is CCc1ccc(C(=O)N2CCCN(CCBr)CC2)s1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone?
The InChIKey is XZDLKHJWKFTBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-2-12-4-5-13(19-12)14(18)17-8-3-7-16(9-6-15)10-11-17/h4-5H,2-3,6-11H2,1H3.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone has a molecular weight of 345.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-ethylthiophen-2-yl)methanone is sourced from PubChem (CID 80665316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).