1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

C18H18Cl2N2O2S — CID 108543938

IUPAC1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H18Cl2N2O2S/c19-15-5-4-13(11-16(15)20)18(24)22-7-2-6-21(8-9-22)17(23)12-14-3-1-10-25-14/h1,3-5,10-11H,2,6-9,12H2
InChIKeyFGVVBAOBFCZBTK-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.97
Rot. Bonds3

About 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone

1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 108543938) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID108543938
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H18Cl2N2O2S/c19-15-5-4-13(11-16(15)20)18(24)22-7-2-6-21(8-9-22)17(23)12-14-3-1-10-25-14/h1,3-5,10-11H,2,6-9,12H2
InChIKeyFGVVBAOBFCZBTK-UHFFFAOYSA-N
XLogP3.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137337229
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 110798609
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-[4-(1,3-benzoxazole-6-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802576
N-[4-[4-(2-thiophen-2-ylacetyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110802540
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
1-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802567
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 108544530
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 137344997
N-(3,4-dichlorophenyl)-1-(2-thiophen-2-ylacetyl)piperidine-4-carboxamide
CID 113008520
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 108543938) is 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is FGVVBAOBFCZBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c19-15-5-4-13(11-16(15)20)18(24)22-7-2-6-21(8-9-22)17(23)12-14-3-1-10-25-14/h1,3-5,10-11H,2,6-9,12H2.
What are the key properties of 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 397.33 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 108543938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).