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

C29H50N2S — CID 22447077

IUPAC2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCC1CCC(CCc2cn3cc(CCCCCCC)sc3n2)CC1
InChIInChI=1S/C29H50N2S/c1-3-5-7-9-10-12-13-15-25-17-19-26(20-18-25)21-22-27-23-31-24-28(32-29(31)30-27)16-14-11-8-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyWUNYKJZNLVIDNK-UHFFFAOYSA-N
MW458.80 g/mol
LogP9.79
Rot. Bonds17

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

2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole (PubChem CID 22447077) has the molecular formula C29H50N2S and a molecular weight of 458.80 g/mol. Its IUPAC name is 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole
PubChem CID22447077
Molecular FormulaC29H50N2S
Molecular Weight458.80 g/mol
Exact Mass458.37
IUPAC Name2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCC1CCC(CCc2cn3cc(CCCCCCC)sc3n2)CC1
InChIInChI=1S/C29H50N2S/c1-3-5-7-9-10-12-13-15-25-17-19-26(20-18-25)21-22-27-23-31-24-28(32-29(31)30-27)16-14-11-8-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyWUNYKJZNLVIDNK-UHFFFAOYSA-N
XLogP9.79
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.80
LogP ≤ 59.79
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 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole (CID 22447077) is 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole is CCCCCCCCCC1CCC(CCc2cn3cc(CCCCCCC)sc3n2)CC1.
What is the InChIKey of 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole?
The InChIKey is WUNYKJZNLVIDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2S/c1-3-5-7-9-10-12-13-15-25-17-19-26(20-18-25)21-22-27-23-31-24-28(32-29(31)30-27)16-14-11-8-6-4-2/h23-26H,3-22H2,1-2H3.
What are the key properties of 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole?
2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole has a molecular weight of 458.80 g/mol, XLogP of 9.79, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-[2-(4-nonylcyclohexyl)ethyl]imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 22447077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).