[7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine

C23H32N2S2 — CID 138602641

IUPAC[7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine
SMILESNCC1CCC(C2CCCN(CC3CCCc4sccc43)C2)c2sccc21
InChIInChI=1S/C23H32N2S2/c24-13-16-6-7-20(23-21(16)9-12-27-23)18-4-2-10-25(15-18)14-17-3-1-5-22-19(17)8-11-26-22/h8-9,11-12,16-18,20H,1-7,10,13-15,24H2
InChIKeyXONDMPKNMKRNRC-UHFFFAOYSA-N
MW400.66 g/mol
LogP5.56
Rot. Bonds4

About [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine

[7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine (PubChem CID 138602641) has the molecular formula C23H32N2S2 and a molecular weight of 400.66 g/mol. Its IUPAC name is [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine.

Molecular Properties

Compound Name[7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine
PubChem CID138602641
Molecular FormulaC23H32N2S2
Molecular Weight400.66 g/mol
Exact Mass400.20
IUPAC Name[7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine
SMILESNCC1CCC(C2CCCN(CC3CCCc4sccc43)C2)c2sccc21
InChIInChI=1S/C23H32N2S2/c24-13-16-6-7-20(23-21(16)9-12-27-23)18-4-2-10-25(15-18)14-17-3-1-5-22-19(17)8-11-26-22/h8-9,11-12,16-18,20H,1-7,10,13-15,24H2
InChIKeyXONDMPKNMKRNRC-UHFFFAOYSA-N
XLogP5.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine?
The IUPAC name of [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine (CID 138602641) is [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine.
What is the SMILES notation for [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine?
The canonical SMILES for [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine is NCC1CCC(C2CCCN(CC3CCCc4sccc43)C2)c2sccc21.
What is the InChIKey of [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine?
The InChIKey is XONDMPKNMKRNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2S2/c24-13-16-6-7-20(23-21(16)9-12-27-23)18-4-2-10-25(15-18)14-17-3-1-5-22-19(17)8-11-26-22/h8-9,11-12,16-18,20H,1-7,10,13-15,24H2.
What are the key properties of [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine?
[7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine has a molecular weight of 400.66 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylmethyl)piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]methanamine is sourced from PubChem (CID 138602641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).