1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine

C14H25N3OS — CID 65077549

IUPAC1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine
SMILESCCN1CCCC(NCCOC)(c2nccs2)CC1
InChIInChI=1S/C14H25N3OS/c1-3-17-9-4-5-14(6-10-17,16-7-11-18-2)13-15-8-12-19-13/h8,12,16H,3-7,9-11H2,1-2H3
InChIKeyXWOUFQODTWJUKQ-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.08
Rot. Bonds6

About 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine

1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine (PubChem CID 65077549) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine
PubChem CID65077549
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine
SMILESCCN1CCCC(NCCOC)(c2nccs2)CC1
InChIInChI=1S/C14H25N3OS/c1-3-17-9-4-5-14(6-10-17,16-7-11-18-2)13-15-8-12-19-13/h8,12,16H,3-7,9-11H2,1-2H3
InChIKeyXWOUFQODTWJUKQ-UHFFFAOYSA-N
XLogP2.08
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.08
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 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine?
The IUPAC name of 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine (CID 65077549) is 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine.
What is the SMILES notation for 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine?
The canonical SMILES for 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine is CCN1CCCC(NCCOC)(c2nccs2)CC1.
What is the InChIKey of 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine?
The InChIKey is XWOUFQODTWJUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-3-17-9-4-5-14(6-10-17,16-7-11-18-2)13-15-8-12-19-13/h8,12,16H,3-7,9-11H2,1-2H3.
What are the key properties of 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine?
1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine has a molecular weight of 283.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methoxyethyl)-4-(1,3-thiazol-2-yl)azepan-4-amine is sourced from PubChem (CID 65077549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).