1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane

C18H23BrN2O2S — CID 3800936

IUPAC1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(OC)c1C(c1ccc(Br)s1)N1CCCNCC1
InChIInChI=1S/C18H23BrN2O2S/c1-22-13-5-3-6-14(23-2)17(13)18(15-7-8-16(19)24-15)21-11-4-9-20-10-12-21/h3,5-8,18,20H,4,9-12H2,1-2H3
InChIKeyZEVKDCQJQPGQDI-UHFFFAOYSA-N
MW411.37 g/mol
LogP3.91
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane

1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3800936) has the molecular formula C18H23BrN2O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3800936
Molecular FormulaC18H23BrN2O2S
Molecular Weight411.37 g/mol
Exact Mass410.07
IUPAC Name1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(OC)c1C(c1ccc(Br)s1)N1CCCNCC1
InChIInChI=1S/C18H23BrN2O2S/c1-22-13-5-3-6-14(23-2)17(13)18(15-7-8-16(19)24-15)21-11-4-9-20-10-12-21/h3,5-8,18,20H,4,9-12H2,1-2H3
InChIKeyZEVKDCQJQPGQDI-UHFFFAOYSA-N
XLogP3.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3668606
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 5130117
1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
CID 3695697
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3910684
1-[(5-bromothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperazine
CID 3835011
1-[(5-ethylthiophen-2-yl)-(2-methoxyphenyl)methyl]-1,4-diazepane
CID 3831048
1-[(5-bromothiophen-2-yl)-(4-ethoxyphenyl)methyl]-1,4-diazepane
CID 3767577
1-[(S)-(5-bromothiophen-2-yl)-thiophen-2-ylmethyl]piperazine
CID 171276105
3-methoxy-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171284135
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 3611704
(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methanol
CID 61081568

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane (CID 3800936) is 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane is COc1cccc(OC)c1C(c1ccc(Br)s1)N1CCCNCC1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is ZEVKDCQJQPGQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2S/c1-22-13-5-3-6-14(23-2)17(13)18(15-7-8-16(19)24-15)21-11-4-9-20-10-12-21/h3,5-8,18,20H,4,9-12H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane?
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 411.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3800936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).