1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one

C15H23BrN2OS — CID 80665416

IUPAC1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCCN(CCBr)CC1
InChIInChI=1S/C15H23BrN2OS/c16-7-10-17-8-3-9-18(12-11-17)15(19)6-1-4-14-5-2-13-20-14/h2,5,13H,1,3-4,6-12H2
InChIKeyQDKCSZIGROFVDU-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.00
Rot. Bonds6

About 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 80665416) has the molecular formula C15H23BrN2OS and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID80665416
Molecular FormulaC15H23BrN2OS
Molecular Weight359.33 g/mol
Exact Mass358.07
IUPAC Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCCN(CCBr)CC1
InChIInChI=1S/C15H23BrN2OS/c16-7-10-17-8-3-9-18(12-11-17)15(19)6-1-4-14-5-2-13-20-14/h2,5,13H,1,3-4,6-12H2
InChIKeyQDKCSZIGROFVDU-UHFFFAOYSA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.00
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

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 139599528
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
1-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420641
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
1-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95325652
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
2-oxo-N-propan-2-yl-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-yl]acetamide
CID 51305589
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one (CID 80665416) is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCCN(CCBr)CC1.
What is the InChIKey of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is QDKCSZIGROFVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS/c16-7-10-17-8-3-9-18(12-11-17)15(19)6-1-4-14-5-2-13-20-14/h2,5,13H,1,3-4,6-12H2.
What are the key properties of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 359.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 80665416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).