3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline

C22H25N3S — CID 70307869

IUPAC3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline
SMILESNc1cccc(-c2csc3nc(C45CC6CCCC(C4)C(C6)C5)cn23)c1
InChIInChI=1S/C22H25N3S/c23-18-6-2-4-15(8-18)19-13-26-21-24-20(12-25(19)21)22-9-14-3-1-5-16(10-22)17(7-14)11-22/h2,4,6,8,12-14,16-17H,1,3,5,7,9-11,23H2
InChIKeyOHKLEDVOPQLURB-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.50
Rot. Bonds2

About 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline

3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline (PubChem CID 70307869) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline
PubChem CID70307869
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline
SMILESNc1cccc(-c2csc3nc(C45CC6CCCC(C4)C(C6)C5)cn23)c1
InChIInChI=1S/C22H25N3S/c23-18-6-2-4-15(8-18)19-13-26-21-24-20(12-25(19)21)22-9-14-3-1-5-16(10-22)17(7-14)11-22/h2,4,6,8,12-14,16-17H,1,3,5,7,9-11,23H2
InChIKeyOHKLEDVOPQLURB-UHFFFAOYSA-N
XLogP5.50
TPSA43.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline?
The IUPAC name of 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline (CID 70307869) is 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline.
What is the SMILES notation for 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline?
The canonical SMILES for 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline is Nc1cccc(-c2csc3nc(C45CC6CCCC(C4)C(C6)C5)cn23)c1.
What is the InChIKey of 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline?
The InChIKey is OHKLEDVOPQLURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c23-18-6-2-4-15(8-18)19-13-26-21-24-20(12-25(19)21)22-9-14-3-1-5-16(10-22)17(7-14)11-22/h2,4,6,8,12-14,16-17H,1,3,5,7,9-11,23H2.
What are the key properties of 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline?
3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline has a molecular weight of 363.53 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-tricyclo[5.3.1.03,9]undecanyl)imidazo[2,1-b][1,3]thiazol-3-yl]aniline is sourced from PubChem (CID 70307869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).