1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane

C12H18Cl2N2S — CID 63388084

IUPAC1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane
SMILESClCCN1CCCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18Cl2N2S/c13-4-7-15-5-1-6-16(9-8-15)10-11-2-3-12(14)17-11/h2-3H,1,4-10H2
InChIKeyXEYHIGFUGJKWAB-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.15
Rot. Bonds4

About 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane (PubChem CID 63388084) has the molecular formula C12H18Cl2N2S and a molecular weight of 293.26 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane
PubChem CID63388084
Molecular FormulaC12H18Cl2N2S
Molecular Weight293.26 g/mol
Exact Mass292.06
IUPAC Name1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane
SMILESClCCN1CCCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C12H18Cl2N2S/c13-4-7-15-5-1-6-16(9-8-15)10-11-2-3-12(14)17-11/h2-3H,1,4-10H2
InChIKeyXEYHIGFUGJKWAB-UHFFFAOYSA-N
XLogP3.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.15
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-[(5-chlorothiophen-2-yl)methyl]-4-(2-methylsulfonylethyl)piperazine
CID 78792923
1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55829957
methyl 3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanoate
CID 113219646
1-[(5-chlorothiophen-2-yl)methyl]piperidine-4-carbonitrile
CID 48940786
3-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
CID 8617759
N-[(5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 28654114
[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methanol
CID 51080740
5-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897575
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
phenyl 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanesulfonate
CID 39747300
3-(bromomethyl)-1-[(5-chlorothiophen-2-yl)methyl]piperidine
CID 80679761
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 62491432

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane (CID 63388084) is 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane is ClCCN1CCCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane?
The InChIKey is XEYHIGFUGJKWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2S/c13-4-7-15-5-1-6-16(9-8-15)10-11-2-3-12(14)17-11/h2-3H,1,4-10H2.
What are the key properties of 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane has a molecular weight of 293.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 63388084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).