1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane

C16H22N2S2 — CID 3842629

IUPAC1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cccs2)N2CCCNCC2)s1
InChIInChI=1S/C16H22N2S2/c1-2-13-6-7-15(20-13)16(14-5-3-12-19-14)18-10-4-8-17-9-11-18/h3,5-7,12,16-17H,2,4,8-11H2,1H3
InChIKeyOTCMSJJDRQIKGG-UHFFFAOYSA-N
MW306.50 g/mol
LogP3.76
Rot. Bonds4

About 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane

1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 3842629) has the molecular formula C16H22N2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID3842629
Molecular FormulaC16H22N2S2
Molecular Weight306.50 g/mol
Exact Mass306.12
IUPAC Name1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cccs2)N2CCCNCC2)s1
InChIInChI=1S/C16H22N2S2/c1-2-13-6-7-15(20-13)16(14-5-3-12-19-14)18-10-4-8-17-9-11-18/h3,5-7,12,16-17H,2,4,8-11H2,1H3
InChIKeyOTCMSJJDRQIKGG-UHFFFAOYSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
CID 76324403
2-Pyrrolidin-1-yl-2-thiophen-2-yl-ethylamine
CID 3733262
N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791339
2-(Azepan-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 16461932
N~1~,N~2~-bis(2-thienylmethyl)-1,2-ethanediamine
CID 450351
1-(2-Thienylmethyl)-1,4-diazepane dihydrochloride
CID 47000649
Mdl 29431
CID 192499
n-((5-Methylthiophen-2-yl)methyl)-2-(thiophen-2-yl)ethan-1-amine
CID 8024971
rel-(1S,6R)-3-[(5-methyl-2-thienyl)methyl]-3,9-diazabicyclo[4.2.1]nonane dihydrochloride
CID 50985071
N,N,N',N'-Tetraethyl-1,2-di-(thiophen-2-yl)ethane-1,2-diamine
CID 597835
trans-(1R,2R)-1-N,2-N-bis(thiophen-2-ylmethyl)cyclohexane-1,2-diamine
CID 24178959
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 1091049

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 3842629) is 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane is CCc1ccc(C(c2cccs2)N2CCCNCC2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is OTCMSJJDRQIKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S2/c1-2-13-6-7-15(20-13)16(14-5-3-12-19-14)18-10-4-8-17-9-11-18/h3,5-7,12,16-17H,2,4,8-11H2,1H3.
What are the key properties of 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 306.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3842629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).