4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole

C19H34N2OS — CID 178064160

IUPAC4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(COCCCCCCC2CCCCNC2)cs1
InChIInChI=1S/C19H34N2OS/c1-2-9-19-21-18(16-23-19)15-22-13-8-4-3-5-10-17-11-6-7-12-20-14-17/h16-17,20H,2-15H2,1H3
InChIKeyLSFSJUKMFVHPCD-UHFFFAOYSA-N
MW338.56 g/mol
LogP4.95
Rot. Bonds11

About 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole

4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole (PubChem CID 178064160) has the molecular formula C19H34N2OS and a molecular weight of 338.56 g/mol. Its IUPAC name is 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Name4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole
PubChem CID178064160
Molecular FormulaC19H34N2OS
Molecular Weight338.56 g/mol
Exact Mass338.24
IUPAC Name4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole
SMILESCCCc1nc(COCCCCCCC2CCCCNC2)cs1
InChIInChI=1S/C19H34N2OS/c1-2-9-19-21-18(16-23-19)15-22-13-8-4-3-5-10-17-11-6-7-12-20-14-17/h16-17,20H,2-15H2,1H3
InChIKeyLSFSJUKMFVHPCD-UHFFFAOYSA-N
XLogP4.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 54.95
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 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole?
The IUPAC name of 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole (CID 178064160) is 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole?
The canonical SMILES for 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole is CCCc1nc(COCCCCCCC2CCCCNC2)cs1.
What is the InChIKey of 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole?
The InChIKey is LSFSJUKMFVHPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2OS/c1-2-9-19-21-18(16-23-19)15-22-13-8-4-3-5-10-17-11-6-7-12-20-14-17/h16-17,20H,2-15H2,1H3.
What are the key properties of 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole?
4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole has a molecular weight of 338.56 g/mol, XLogP of 4.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(azepan-3-yl)hexoxymethyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 178064160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).