trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine

C28H30N2O4S4 — CID 11527163

IUPACtrans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine
SMILESc1csc(-c2sc(CN[C@@H]3CCCC[C@H]3NCc3sc(-c4cccs4)c4c3OCCO4)c3c2OCCO3)c1
InChIInChI=1S/C28H30N2O4S4/c1-2-6-18(30-16-22-24-26(34-12-10-32-24)28(38-22)20-8-4-14-36-20)17(5-1)29-15-21-23-25(33-11-9-31-23)27(37-21)19-7-3-13-35-19/h3-4,7-8,13-14,17-18,29-30H,1-2,5-6,9-12,15-16H2/t17-,18-/m1/s1
InChIKeyGECCHOMVRNWWOL-QZTJIDSGSA-N
MW586.83 g/mol
LogP7.00
Rot. Bonds8

About trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine (PubChem CID 11527163) has the molecular formula C28H30N2O4S4 and a molecular weight of 586.83 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine
PubChem CID11527163
Molecular FormulaC28H30N2O4S4
Molecular Weight586.83 g/mol
Exact Mass586.11
IUPAC Nametrans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine
SMILESc1csc(-c2sc(CN[C@@H]3CCCC[C@H]3NCc3sc(-c4cccs4)c4c3OCCO4)c3c2OCCO3)c1
InChIInChI=1S/C28H30N2O4S4/c1-2-6-18(30-16-22-24-26(34-12-10-32-24)28(38-22)20-8-4-14-36-20)17(5-1)29-15-21-23-25(33-11-9-31-23)27(37-21)19-7-3-13-35-19/h3-4,7-8,13-14,17-18,29-30H,1-2,5-6,9-12,15-16H2/t17-,18-/m1/s1
InChIKeyGECCHOMVRNWWOL-QZTJIDSGSA-N
XLogP7.00
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.83
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine (CID 11527163) is trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine is c1csc(-c2sc(CN[C@@H]3CCCC[C@H]3NCc3sc(-c4cccs4)c4c3OCCO4)c3c2OCCO3)c1.
What is the InChIKey of trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine?
The InChIKey is GECCHOMVRNWWOL-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H30N2O4S4/c1-2-6-18(30-16-22-24-26(34-12-10-32-24)28(38-22)20-8-4-14-36-20)17(5-1)29-15-21-23-25(33-11-9-31-23)27(37-21)19-7-3-13-35-19/h3-4,7-8,13-14,17-18,29-30H,1-2,5-6,9-12,15-16H2/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine has a molecular weight of 586.83 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N,2-N-bis[(5-thiophen-2-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 11527163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).