6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole

C27H46N2S — CID 22940551

IUPAC6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCc1cn2cc(CCC3CCC(CCCCCCC)CC3)sc2n1
InChIInChI=1S/C27H46N2S/c1-3-5-7-9-11-13-23-15-17-24(18-16-23)19-20-26-22-29-21-25(28-27(29)30-26)14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyGSLDGLKXCYDMBA-UHFFFAOYSA-N
MW430.75 g/mol
LogP9.01
Rot. Bonds15

About 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole

6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole (PubChem CID 22940551) has the molecular formula C27H46N2S and a molecular weight of 430.75 g/mol. Its IUPAC name is 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole
PubChem CID22940551
Molecular FormulaC27H46N2S
Molecular Weight430.75 g/mol
Exact Mass430.34
IUPAC Name6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCc1cn2cc(CCC3CCC(CCCCCCC)CC3)sc2n1
InChIInChI=1S/C27H46N2S/c1-3-5-7-9-11-13-23-15-17-24(18-16-23)19-20-26-22-29-21-25(28-27(29)30-26)14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3
InChIKeyGSLDGLKXCYDMBA-UHFFFAOYSA-N
XLogP9.01
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole (CID 22940551) is 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole is CCCCCCCc1cn2cc(CCC3CCC(CCCCCCC)CC3)sc2n1.
What is the InChIKey of 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole?
The InChIKey is GSLDGLKXCYDMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2S/c1-3-5-7-9-11-13-23-15-17-24(18-16-23)19-20-26-22-29-21-25(28-27(29)30-26)14-12-10-8-6-4-2/h21-24H,3-20H2,1-2H3.
What are the key properties of 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole?
6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole has a molecular weight of 430.75 g/mol, XLogP of 9.01, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-2-[2-(4-heptylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 22940551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).