N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine

C16H22N2OS — CID 65183360

IUPACN-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine
SMILESCCNCCc1ncc(-c2cc3c(s2)CCCCC3)o1
InChIInChI=1S/C16H22N2OS/c1-2-17-9-8-16-18-11-13(19-16)15-10-12-6-4-3-5-7-14(12)20-15/h10-11,17H,2-9H2,1H3
InChIKeyLPAVWDRZACGENR-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.82
Rot. Bonds5

About N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine

N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine (PubChem CID 65183360) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine
PubChem CID65183360
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine
SMILESCCNCCc1ncc(-c2cc3c(s2)CCCCC3)o1
InChIInChI=1S/C16H22N2OS/c1-2-17-9-8-16-18-11-13(19-16)15-10-12-6-4-3-5-7-14(12)20-15/h10-11,17H,2-9H2,1H3
InChIKeyLPAVWDRZACGENR-UHFFFAOYSA-N
XLogP3.82
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine?
The IUPAC name of N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine (CID 65183360) is N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine is CCNCCc1ncc(-c2cc3c(s2)CCCCC3)o1.
What is the InChIKey of N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine?
The InChIKey is LPAVWDRZACGENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-17-9-8-16-18-11-13(19-16)15-10-12-6-4-3-5-7-14(12)20-15/h10-11,17H,2-9H2,1H3.
What are the key properties of N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine?
N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine has a molecular weight of 290.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazol-2-yl]ethanamine is sourced from PubChem (CID 65183360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).