[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C18H20Cl2N2O2S — CID 112844178

IUPAC[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H20Cl2N2O2S/c19-15-2-3-16(20)17(12-15)24-10-9-21-5-1-6-22(8-7-21)18(23)14-4-11-25-13-14/h2-4,11-13H,1,5-10H2
InChIKeyFQIZSIWKXYRZKE-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.28
Rot. Bonds5

About [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 112844178) has the molecular formula C18H20Cl2N2O2S and a molecular weight of 399.34 g/mol. Its IUPAC name is [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID112844178
Molecular FormulaC18H20Cl2N2O2S
Molecular Weight399.34 g/mol
Exact Mass398.06
IUPAC Name[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C18H20Cl2N2O2S/c19-15-2-3-16(20)17(12-15)24-10-9-21-5-1-6-22(8-7-21)18(23)14-4-11-25-13-14/h2-4,11-13H,1,5-10H2
InChIKeyFQIZSIWKXYRZKE-UHFFFAOYSA-N
XLogP4.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 112814782
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
4-[3-(2,5-dichlorophenoxy)propyl]piperazine-1-carboxylic acid
CID 69460127
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 46478996
1-cyclopropylsulfonyl-4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepane
CID 126799490
formic acid;thiophen-3-yl-[4-[2-(1,2,4-triazol-4-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 154919335
5-chloro-2-methyl-N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 90500434
2-(2,5-dichlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43394139
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 112844178) is [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCN(CCOc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is FQIZSIWKXYRZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2S/c19-15-2-3-16(20)17(12-15)24-10-9-21-5-1-6-22(8-7-21)18(23)14-4-11-25-13-14/h2-4,11-13H,1,5-10H2.
What are the key properties of [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 399.34 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,5-dichlorophenoxy)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 112844178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).