4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide

C23H24FN5O3S — CID 170717564

IUPAC4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide
SMILESCOCC(N)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCOCC4)ncc23)c(F)c1
InChIInChI=1S/C23H24FN5O3S/c1-31-12-17(25)13-2-3-15(16(24)8-13)19-11-29-20-10-26-18(9-21(20)33-23(29)28-19)22(30)27-14-4-6-32-7-5-14/h2-3,8-11,14,17H,4-7,12,25H2,1H3,(H,27,30)
InChIKeyOKZOCGDVLWRZNO-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.31
Rot. Bonds6

About 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide

4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide (PubChem CID 170717564) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide.

Molecular Properties

Compound Name4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide
PubChem CID170717564
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide
SMILESCOCC(N)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCOCC4)ncc23)c(F)c1
InChIInChI=1S/C23H24FN5O3S/c1-31-12-17(25)13-2-3-15(16(24)8-13)19-11-29-20-10-26-18(9-21(20)33-23(29)28-19)22(30)27-14-4-6-32-7-5-14/h2-3,8-11,14,17H,4-7,12,25H2,1H3,(H,27,30)
InChIKeyOKZOCGDVLWRZNO-UHFFFAOYSA-N
XLogP3.31
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide with MolForge

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Related Compounds

2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717440
2-(2-fluoro-4-morpholin-3-ylphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717399
2-(2-fluoro-4-pyrrolidin-3-ylphenyl)-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170716959
2-[2-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-7-methoxy-N-(1-methylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;dihydrochloride
CID 170717250
N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
CID 166039236
tert-butyl 2-[3-fluoro-4-[6-(oxane-4-carbonylamino)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717116
N-[2-(2-fluoro-4-pyrrolidin-2-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]oxane-4-carboxamide;hydrochloride
CID 170717505
tert-butyl 2-[3-fluoro-4-[7-methoxy-6-[[(3S)-1-methylpiperidin-3-yl]carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 170717037
2-[2-fluoro-4-(5-oxopyrrolidin-2-yl)phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]-7-methoxyimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170716999
N-(oxan-4-yl)-4-(propylamino)pyridine-2-carboxamide
CID 55046881
2-(2,4-dimethylphenyl)-N-(2-methoxyethyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523855
2-[2-fluoro-4-[(2R)-5-oxopyrrolidin-2-yl]phenyl]-N-[3-(4-fluoropiperidin-1-yl)propyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;molecular hydrogen
CID 170717575

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide?
The IUPAC name of 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide (CID 170717564) is 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide.
What is the SMILES notation for 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide?
The canonical SMILES for 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide is COCC(N)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCOCC4)ncc23)c(F)c1.
What is the InChIKey of 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide?
The InChIKey is OKZOCGDVLWRZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-31-12-17(25)13-2-3-15(16(24)8-13)19-11-29-20-10-26-18(9-21(20)33-23(29)28-19)22(30)27-14-4-6-32-7-5-14/h2-3,8-11,14,17H,4-7,12,25H2,1H3,(H,27,30).
What are the key properties of 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide?
4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-amino-2-methoxyethyl)-2-fluorophenyl]-N-(oxan-4-yl)-7-thia-2,5,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene-10-carboxamide is sourced from PubChem (CID 170717564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).