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

C22H38N2OS — CID 178064263

IUPAC4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole
SMILESc1sc(C2CCCCC2)nc1COCCCCCCC1CCCCNC1
InChIInChI=1S/C22H38N2OS/c1(4-10-19-11-7-8-14-23-16-19)2-9-15-25-17-21-18-26-22(24-21)20-12-5-3-6-13-20/h18-20,23H,1-17H2
InChIKeyAVHIDEHCBYKIBC-UHFFFAOYSA-N
MW378.63 g/mol
LogP6.05
Rot. Bonds10

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

4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole (PubChem CID 178064263) has the molecular formula C22H38N2OS and a molecular weight of 378.63 g/mol. Its IUPAC name is 4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole.

Molecular Properties

Compound Name4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole
PubChem CID178064263
Molecular FormulaC22H38N2OS
Molecular Weight378.63 g/mol
Exact Mass378.27
IUPAC Name4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole
SMILESc1sc(C2CCCCC2)nc1COCCCCCCC1CCCCNC1
InChIInChI=1S/C22H38N2OS/c1(4-10-19-11-7-8-14-23-16-19)2-9-15-25-17-21-18-26-22(24-21)20-12-5-3-6-13-20/h18-20,23H,1-17H2
InChIKeyAVHIDEHCBYKIBC-UHFFFAOYSA-N
XLogP6.05
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.63
LogP ≤ 56.05
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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Related Compounds

3-[6-[(4-cyclohexylphenyl)methoxy]hexyl]azepane
CID 178064153
4-(azetidin-3-ylmethyl)-2-cyclopentyl-1,3-thiazole
CID 105479874
2-methyl-4-(2-pyrrolidin-3-ylethoxymethyl)-1,3-thiazole
CID 114796190
4-(ethoxymethyl)-2-piperidin-4-yl-1,3-thiazole;hydrochloride
CID 120558226
2-cyclopropyl-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 82659962
3-chloro-6-[3-[(3S)-piperidin-3-yl]propoxymethyl]pyridazine
CID 97164075
2,4-dichloro-5-[3-[(3R)-piperidin-3-yl]propoxymethyl]pyrimidine
CID 97163874
4-(2-cyclohexyl-1,3-thiazol-4-yl)-2-methylbutan-2-amine
CID 116888534
2-(oxan-4-yl)-4-(pyrrolidin-3-ylmethyl)-1,3-thiazole
CID 116888781
2-chloro-4-[2-[(3S)-piperidin-3-yl]ethoxymethyl]pyrimidine
CID 97163935
2-(2-piperidin-3-ylethoxymethyl)pyrazine
CID 71636598
(2-piperidin-4-yl-1,3-thiazol-4-yl)methanamine
CID 82670559

Frequently Asked Questions

What is the IUPAC name of 4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole?
The IUPAC name of 4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole (CID 178064263) is 4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole.
What is the SMILES notation for 4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole?
The canonical SMILES for 4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole is c1sc(C2CCCCC2)nc1COCCCCCCC1CCCCNC1.
What is the InChIKey of 4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole?
The InChIKey is AVHIDEHCBYKIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2OS/c1(4-10-19-11-7-8-14-23-16-19)2-9-15-25-17-21-18-26-22(24-21)20-12-5-3-6-13-20/h18-20,23H,1-17H2.
What are the key properties of 4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole?
4-[6-(azepan-3-yl)hexoxymethyl]-2-cyclohexyl-1,3-thiazole has a molecular weight of 378.63 g/mol, XLogP of 6.05, 10 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-cyclohexyl-1,3-thiazole is sourced from PubChem (CID 178064263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).