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

C15H20N2S2 — CID 4520524

IUPAC1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCc1ccc(C(c2cccs2)N2CCCNCC2)s1
InChIInChI=1S/C15H20N2S2/c1-12-5-6-14(19-12)15(13-4-2-11-18-13)17-9-3-7-16-8-10-17/h2,4-6,11,15-16H,3,7-10H2,1H3
InChIKeyNUQDLYTXNSPJJD-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.50
Rot. Bonds3

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

1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane (PubChem CID 4520524) has the molecular formula C15H20N2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
PubChem CID4520524
Molecular FormulaC15H20N2S2
Molecular Weight292.47 g/mol
Exact Mass292.11
IUPAC Name1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane
SMILESCc1ccc(C(c2cccs2)N2CCCNCC2)s1
InChIInChI=1S/C15H20N2S2/c1-12-5-6-14(19-12)15(13-4-2-11-18-13)17-9-3-7-16-8-10-17/h2,4-6,11,15-16H,3,7-10H2,1H3
InChIKeyNUQDLYTXNSPJJD-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Thiophen-2-yl)pyrrolidine
CID 339554
2-Pyrrolidin-1-yl-2-thiophen-2-yl-ethylamine
CID 3733262
2-(Azepan-1-yl)-2-(thiophen-2-yl)ethan-1-amine
CID 16461932
N,N-Dimethyl-N'-(thien-2-ylmethyl)ethane-1,2-diamine
CID 3154216
2-Thiophen-2-yl-1,4,7,10-tetrazacyclododecane
CID 44453742
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,N-diethyl-N'-(thien-2-ylmethyl)ethane-1,2-diamine
CID 4719996
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
3-Propan-2-yl-8-(thiophen-2-ylmethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134790081

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane (CID 4520524) is 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane is Cc1ccc(C(c2cccs2)N2CCCNCC2)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
The InChIKey is NUQDLYTXNSPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S2/c1-12-5-6-14(19-12)15(13-4-2-11-18-13)17-9-3-7-16-8-10-17/h2,4-6,11,15-16H,3,7-10H2,1H3.
What are the key properties of 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane?
1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane has a molecular weight of 292.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)-thiophen-2-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 4520524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).