1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

C16H22N2S2 — CID 23961062

IUPAC1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCc1ccsc1CN1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C16H22N2S2/c1-14-3-10-20-16(14)12-18-6-2-5-17(7-8-18)11-15-4-9-19-13-15/h3-4,9-10,13H,2,5-8,11-12H2,1H3
InChIKeySVWQLSJZRHLWEV-UHFFFAOYSA-N
MW306.50 g/mol
LogP3.83
Rot. Bonds4

About 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane

1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (PubChem CID 23961062) has the molecular formula C16H22N2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
PubChem CID23961062
Molecular FormulaC16H22N2S2
Molecular Weight306.50 g/mol
Exact Mass306.12
IUPAC Name1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
SMILESCc1ccsc1CN1CCCN(Cc2ccsc2)CC1
InChIInChI=1S/C16H22N2S2/c1-14-3-10-20-16(14)12-18-6-2-5-17(7-8-18)11-15-4-9-19-13-15/h3-4,9-10,13H,2,5-8,11-12H2,1H3
InChIKeySVWQLSJZRHLWEV-UHFFFAOYSA-N
XLogP3.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(thiophen-3-ylmethyl)azetidine
CID 131087701
1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 3867256
1-[(5-ethylfuran-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 3343047
1-[(2-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 56890611
1-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 3853424
2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3418350
[3-methyl-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 115882917
N-[(3-methylthiophen-2-yl)methyl]-1-thiophen-3-ylmethanamine
CID 60744110
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane
CID 5173894
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 54793852
[(3R)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 129359759

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane (CID 23961062) is 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is Cc1ccsc1CN1CCCN(Cc2ccsc2)CC1.
What is the InChIKey of 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
The InChIKey is SVWQLSJZRHLWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S2/c1-14-3-10-20-16(14)12-18-6-2-5-17(7-8-18)11-15-4-9-19-13-15/h3-4,9-10,13H,2,5-8,11-12H2,1H3.
What are the key properties of 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane?
1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane has a molecular weight of 306.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylthiophen-2-yl)methyl]-4-(thiophen-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 23961062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).