N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine

C21H27FN4OS — CID 68699201

IUPACN-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine
SMILESCCN(CC)Cc1nc(-c2cn(CC3CCOCC3)c3c(F)cccc23)ns1
InChIInChI=1S/C21H27FN4OS/c1-3-25(4-2)14-19-23-21(24-28-19)17-13-26(12-15-8-10-27-11-9-15)20-16(17)6-5-7-18(20)22/h5-7,13,15H,3-4,8-12,14H2,1-2H3
InChIKeyKUCOOWFUXLFZAG-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.57
Rot. Bonds7

About N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine

N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine (PubChem CID 68699201) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine
PubChem CID68699201
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC NameN-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine
SMILESCCN(CC)Cc1nc(-c2cn(CC3CCOCC3)c3c(F)cccc23)ns1
InChIInChI=1S/C21H27FN4OS/c1-3-25(4-2)14-19-23-21(24-28-19)17-13-26(12-15-8-10-27-11-9-15)20-16(17)6-5-7-18(20)22/h5-7,13,15H,3-4,8-12,14H2,1-2H3
InChIKeyKUCOOWFUXLFZAG-UHFFFAOYSA-N
XLogP4.57
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine with MolForge

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Related Compounds

1-[[3-[7-chloro-1-[(1,1-dioxothian-4-yl)methyl]indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]piperidin-4-ol
CID 68676529
3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-5-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 68536644
4-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-3H-1,3-thiazol-2-one
CID 140512708
2-[(4S)-5-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
CID 68536692
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999
4-methyl-1-(oxan-4-ylmethyl)imidazol-2-amine
CID 106572445
2-[(3R)-4-[[3-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperazin-1-yl]acetamide
CID 68538155
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N-ethyl-N-methylbenzamide;hydrochloride
CID 67457801
7-chloro-1-(oxan-4-ylmethyl)indole-3-carbonitrile;phosphoryl trichloride
CID 158296761
7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 68896042
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
CID 71624259

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine (CID 68699201) is N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine is CCN(CC)Cc1nc(-c2cn(CC3CCOCC3)c3c(F)cccc23)ns1.
What is the InChIKey of N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine?
The InChIKey is KUCOOWFUXLFZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-3-25(4-2)14-19-23-21(24-28-19)17-13-26(12-15-8-10-27-11-9-15)20-16(17)6-5-7-18(20)22/h5-7,13,15H,3-4,8-12,14H2,1-2H3.
What are the key properties of N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine?
N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine has a molecular weight of 402.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-[7-fluoro-1-(oxan-4-ylmethyl)indol-3-yl]-1,2,4-thiadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 68699201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).