N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine

C22H28FN3OS — CID 54580066

IUPACN-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(F)cccc23)n1
InChIInChI=1S/C22H28FN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3
InChIKeyBOSWFILKYDOCBO-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.17
Rot. Bonds7

About N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine

N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 54580066) has the molecular formula C22H28FN3OS and a molecular weight of 401.55 g/mol. Its IUPAC name is N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID54580066
Molecular FormulaC22H28FN3OS
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC NameN-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(F)cccc23)n1
InChIInChI=1S/C22H28FN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3
InChIKeyBOSWFILKYDOCBO-UHFFFAOYSA-N
XLogP5.17
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine (CID 54580066) is N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine is CCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(F)cccc23)n1.
What is the InChIKey of N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is BOSWFILKYDOCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3OS/c1-3-25(4-2)13-17-15-28-22(24-17)19-14-26(12-16-8-10-27-11-9-16)21-18(19)6-5-7-20(21)23/h5-7,14-16H,3-4,8-13H2,1-2H3.
What are the key properties of N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine?
N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 401.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 54580066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).