6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole

C18H21N3S — CID 72706888

IUPAC6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole
SMILESc1ccc(-c2cn3cc(CN4CCCCCC4)nc3s2)cc1
InChIInChI=1S/C18H21N3S/c1-2-7-11-20(10-6-1)12-16-13-21-14-17(22-18(21)19-16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2
InChIKeyFYHYIXRUPSKLMV-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.44
Rot. Bonds3

About 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole

6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole (PubChem CID 72706888) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole
PubChem CID72706888
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole
SMILESc1ccc(-c2cn3cc(CN4CCCCCC4)nc3s2)cc1
InChIInChI=1S/C18H21N3S/c1-2-7-11-20(10-6-1)12-16-13-21-14-17(22-18(21)19-16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2
InChIKeyFYHYIXRUPSKLMV-UHFFFAOYSA-N
XLogP4.44
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole (CID 72706888) is 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole is c1ccc(-c2cn3cc(CN4CCCCCC4)nc3s2)cc1.
What is the InChIKey of 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole?
The InChIKey is FYHYIXRUPSKLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-2-7-11-20(10-6-1)12-16-13-21-14-17(22-18(21)19-16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2.
What are the key properties of 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole?
6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole has a molecular weight of 311.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-2-phenylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 72706888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).