ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide

C20H25N3OS — CID 143559882

IUPACethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide
SMILESCC.N/C(=N\c1ccc2c(ccn2C2CCOCC2)c1)c1cccs1
InChIInChI=1S/C18H19N3OS.C2H6/c19-18(17-2-1-11-23-17)20-14-3-4-16-13(12-14)5-8-21(16)15-6-9-22-10-7-15;1-2/h1-5,8,11-12,15H,6-7,9-10H2,(H2,19,20);1-2H3
InChIKeySUXBNQBVEFLDSL-UHFFFAOYSA-N
MW355.51 g/mol
LogP5.12
Rot. Bonds3

About ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide

ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide (PubChem CID 143559882) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Nameethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide
PubChem CID143559882
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Nameethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide
SMILESCC.N/C(=N\c1ccc2c(ccn2C2CCOCC2)c1)c1cccs1
InChIInChI=1S/C18H19N3OS.C2H6/c19-18(17-2-1-11-23-17)20-14-3-4-16-13(12-14)5-8-21(16)15-6-9-22-10-7-15;1-2/h1-5,8,11-12,15H,6-7,9-10H2,(H2,19,20);1-2H3
InChIKeySUXBNQBVEFLDSL-UHFFFAOYSA-N
XLogP5.12
TPSA52.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide?
The IUPAC name of ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide (CID 143559882) is ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide.
What is the SMILES notation for ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide?
The canonical SMILES for ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide is CC.N/C(=N\c1ccc2c(ccn2C2CCOCC2)c1)c1cccs1.
What is the InChIKey of ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide?
The InChIKey is SUXBNQBVEFLDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS.C2H6/c19-18(17-2-1-11-23-17)20-14-3-4-16-13(12-14)5-8-21(16)15-6-9-22-10-7-15;1-2/h1-5,8,11-12,15H,6-7,9-10H2,(H2,19,20);1-2H3.
What are the key properties of ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide?
ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide has a molecular weight of 355.51 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[1-(oxan-4-yl)indol-5-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 143559882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).