N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine

C15H22N2OS2 — CID 62545090

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine
SMILESCOCCNC(c1cccs1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C15H22N2OS2/c1-15(2,3)12-10-20-14(17-12)13(16-7-8-18-4)11-6-5-9-19-11/h5-6,9-10,13,16H,7-8H2,1-4H3
InChIKeyWKJHJIRETVBESP-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.83
Rot. Bonds6

About N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine

N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine (PubChem CID 62545090) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine
PubChem CID62545090
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine
SMILESCOCCNC(c1cccs1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C15H22N2OS2/c1-15(2,3)12-10-20-14(17-12)13(16-7-8-18-4)11-6-5-9-19-11/h5-6,9-10,13,16H,7-8H2,1-4H3
InChIKeyWKJHJIRETVBESP-UHFFFAOYSA-N
XLogP3.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine (CID 62545090) is N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine is COCCNC(c1cccs1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine?
The InChIKey is WKJHJIRETVBESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-15(2,3)12-10-20-14(17-12)13(16-7-8-18-4)11-6-5-9-19-11/h5-6,9-10,13,16H,7-8H2,1-4H3.
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine?
N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine has a molecular weight of 310.49 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)-thiophen-2-ylmethyl]-2-methoxyethanamine is sourced from PubChem (CID 62545090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).