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

C18H21IN2OS — CID 23937651

IUPAC1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(Cc2cccc(I)c2)CC1
InChIInChI=1S/C18H21IN2OS/c19-16-5-1-4-15(12-16)14-20-7-3-8-21(10-9-20)18(22)13-17-6-2-11-23-17/h1-2,4-6,11-12H,3,7-10,13-14H2
InChIKeyXMXWSHCWJUPOSC-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.63
Rot. Bonds4

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

1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 23937651) has the molecular formula C18H21IN2OS and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID23937651
Molecular FormulaC18H21IN2OS
Molecular Weight440.35 g/mol
Exact Mass440.04
IUPAC Name1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCCN(Cc2cccc(I)c2)CC1
InChIInChI=1S/C18H21IN2OS/c19-16-5-1-4-15(12-16)14-20-7-3-8-21(10-9-20)18(22)13-17-6-2-11-23-17/h1-2,4-6,11-12H,3,7-10,13-14H2
InChIKeyXMXWSHCWJUPOSC-UHFFFAOYSA-N
XLogP3.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone
CID 23848048
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23828867
cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23969373
1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796443
2-(3-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709212
3-(3-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798624
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46448602
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
benzyl 4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxylate
CID 110798615
2-(1H-pyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808247

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone (CID 23937651) is 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCCN(Cc2cccc(I)c2)CC1.
What is the InChIKey of 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is XMXWSHCWJUPOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2OS/c19-16-5-1-4-15(12-16)14-20-7-3-8-21(10-9-20)18(22)13-17-6-2-11-23-17/h1-2,4-6,11-12H,3,7-10,13-14H2.
What are the key properties of 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone?
1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 440.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 23937651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).