[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C12H17BrN2OS — CID 80666043

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H17BrN2OS/c13-3-6-14-4-1-5-15(8-7-14)12(16)11-2-9-17-10-11/h2,9-10H,1,3-8H2
InChIKeyGOFAOMRUIDULGM-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.29
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 80666043) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID80666043
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H17BrN2OS/c13-3-6-14-4-1-5-15(8-7-14)12(16)11-2-9-17-10-11/h2,9-10H,1,3-8H2
InChIKeyGOFAOMRUIDULGM-UHFFFAOYSA-N
XLogP2.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.29
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

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 154919335
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
CID 124721676
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60523927
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 112844178
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 80666043) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is GOFAOMRUIDULGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c13-3-6-14-4-1-5-15(8-7-14)12(16)11-2-9-17-10-11/h2,9-10H,1,3-8H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 317.25 g/mol, XLogP of 2.29, 3 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]-thiophen-3-ylmethanone is sourced from PubChem (CID 80666043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).