[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone

C12H15Br2ClN2OS — CID 114021796

IUPAC[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESO=C(c1cc(Br)sc1Br)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H15Br2ClN2OS/c13-10-8-9(11(14)19-10)12(18)17-4-1-3-16(5-2-15)6-7-17/h8H,1-7H2
InChIKeyFNZPRYNSFADMFS-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.66
Rot. Bonds3

About [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone (PubChem CID 114021796) has the molecular formula C12H15Br2ClN2OS and a molecular weight of 430.59 g/mol. Its IUPAC name is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
PubChem CID114021796
Molecular FormulaC12H15Br2ClN2OS
Molecular Weight430.59 g/mol
Exact Mass427.90
IUPAC Name[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESO=C(c1cc(Br)sc1Br)N1CCCN(CCCl)CC1
InChIInChI=1S/C12H15Br2ClN2OS/c13-10-8-9(11(14)19-10)12(18)17-4-1-3-16(5-2-15)6-7-17/h8H,1-7H2
InChIKeyFNZPRYNSFADMFS-UHFFFAOYSA-N
XLogP3.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.66
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

(2,5-dibromothiophen-3-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107962375
3-[4-(2,5-dibromothiophene-3-carbonyl)piperazin-1-yl]propanoic acid
CID 107949003
(5-bromothiophen-3-yl)-[4-(2-chloroethyl)-1,4-diazepan-1-yl]methanone
CID 107965875
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,5-dibromophenyl)methanone
CID 107974803
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 104672461
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(5-methylfuran-3-yl)methanone
CID 114823106
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81308220
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone (CID 114021796) is [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone is O=C(c1cc(Br)sc1Br)N1CCCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The InChIKey is FNZPRYNSFADMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2ClN2OS/c13-10-8-9(11(14)19-10)12(18)17-4-1-3-16(5-2-15)6-7-17/h8H,1-7H2.
What are the key properties of [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone has a molecular weight of 430.59 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,5-dibromothiophen-3-yl)methanone is sourced from PubChem (CID 114021796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).