1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

C29H29FN4OS — CID 122499336

IUPAC1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESOC(CC1c2ccccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccc(F)cc4s1)C(C3)C2
InChIInChI=1S/C29H29FN4OS/c30-19-5-6-22-25(9-19)36-28(32-22)33-27-17-7-16-8-18(27)13-29(11-16,12-17)26(35)10-23-20-3-1-2-4-21(20)24-14-31-15-34(23)24/h1-6,9,14-18,23,26-27,35H,7-8,10-13H2,(H,32,33)
InChIKeyCDMVURKVUSKJGO-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.26
Rot. Bonds5

About 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol

1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol (PubChem CID 122499336) has the molecular formula C29H29FN4OS and a molecular weight of 500.64 g/mol. Its IUPAC name is 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol.

Molecular Properties

Compound Name1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
PubChem CID122499336
Molecular FormulaC29H29FN4OS
Molecular Weight500.64 g/mol
Exact Mass500.20
IUPAC Name1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol
SMILESOC(CC1c2ccccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccc(F)cc4s1)C(C3)C2
InChIInChI=1S/C29H29FN4OS/c30-19-5-6-22-25(9-19)36-28(32-22)33-27-17-7-16-8-18(27)13-29(11-16,12-17)26(35)10-23-20-3-1-2-4-21(20)24-14-31-15-34(23)24/h1-6,9,14-18,23,26-27,35H,7-8,10-13H2,(H,32,33)
InChIKeyCDMVURKVUSKJGO-UHFFFAOYSA-N
XLogP6.26
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The IUPAC name of 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol (CID 122499336) is 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol.
What is the SMILES notation for 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The canonical SMILES for 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol is OC(CC1c2ccccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccc(F)cc4s1)C(C3)C2.
What is the InChIKey of 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
The InChIKey is CDMVURKVUSKJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4OS/c30-19-5-6-22-25(9-19)36-28(32-22)33-27-17-7-16-8-18(27)13-29(11-16,12-17)26(35)10-23-20-3-1-2-4-21(20)24-14-31-15-34(23)24/h1-6,9,14-18,23,26-27,35H,7-8,10-13H2,(H,32,33).
What are the key properties of 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol?
1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol has a molecular weight of 500.64 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-adamantyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol is sourced from PubChem (CID 122499336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).