2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone

C11H14Cl2N2OS — CID 60710450

IUPAC2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(CN1CCCNCC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H14Cl2N2OS/c12-10-6-8(11(13)17-10)9(16)7-15-4-1-2-14-3-5-15/h6,14H,1-5,7H2
InChIKeyPORNRSLFLHRDAH-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.53
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone

2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone (PubChem CID 60710450) has the molecular formula C11H14Cl2N2OS and a molecular weight of 293.22 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
PubChem CID60710450
Molecular FormulaC11H14Cl2N2OS
Molecular Weight293.22 g/mol
Exact Mass292.02
IUPAC Name2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
SMILESO=C(CN1CCCNCC1)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H14Cl2N2OS/c12-10-6-8(11(13)17-10)9(16)7-15-4-1-2-14-3-5-15/h6,14H,1-5,7H2
InChIKeyPORNRSLFLHRDAH-UHFFFAOYSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 43227260
1-(2,5-dichlorothiophen-3-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 43797009
(2,5-dichlorothiophen-3-yl)-piperazin-1-ylmethanone
CID 103629624
2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62036985
2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 62036993
1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 55216582
1-(2,5-dichlorothiophen-3-yl)-2-(2,2-dimethylmorpholin-4-yl)ethanone
CID 43797361
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
1-(2,5-dichlorothiophen-3-yl)-2-(3-ethyl-4-methylpiperazin-1-yl)ethanone
CID 63634616
1-(2,5-dichlorothiophen-3-yl)-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 104967877
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone (CID 60710450) is 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone is O=C(CN1CCCNCC1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
The InChIKey is PORNRSLFLHRDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2OS/c12-10-6-8(11(13)17-10)9(16)7-15-4-1-2-14-3-5-15/h6,14H,1-5,7H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone?
2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone has a molecular weight of 293.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(2,5-dichlorothiophen-3-yl)ethanone is sourced from PubChem (CID 60710450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).