1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium

C22H22FN2O3S+ — CID 8924790

IUPAC1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN2O3S/c1-25(12-15-4-9-18-19(11-15)28-14-27-18)13-21(26)24-22(20-3-2-10-29-20)16-5-7-17(23)8-6-16/h2-11,22H,12-14H2,1H3,(H,24,26)/p+1/t22-/m1/s1
InChIKeyUKQGZNUIVZMHPV-JOCHJYFZSA-O
MW413.49 g/mol
LogP2.54
Rot. Bonds7

About 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium

1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium (PubChem CID 8924790) has the molecular formula C22H22FN2O3S+ and a molecular weight of 413.49 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium
PubChem CID8924790
Molecular FormulaC22H22FN2O3S+
Molecular Weight413.49 g/mol
Exact Mass413.13
IUPAC Name1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN2O3S/c1-25(12-15-4-9-18-19(11-15)28-14-27-18)13-21(26)24-22(20-3-2-10-29-20)16-5-7-17(23)8-6-16/h2-11,22H,12-14H2,1H3,(H,24,26)/p+1/t22-/m1/s1
InChIKeyUKQGZNUIVZMHPV-JOCHJYFZSA-O
XLogP2.54
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46566131
3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
CID 36614749
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8924830
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805882
cyclopropyl-[(4-fluorophenyl)methyl]-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]azanium
CID 8906826
(3-methoxyphenyl)methyl-methyl-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8789153
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 43022566
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium
CID 8924305
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8906889
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028611
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium (CID 8924790) is 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is UKQGZNUIVZMHPV-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H21FN2O3S/c1-25(12-15-4-9-18-19(11-15)28-14-27-18)13-21(26)24-22(20-3-2-10-29-20)16-5-7-17(23)8-6-16/h2-11,22H,12-14H2,1H3,(H,24,26)/p+1/t22-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium?
1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 413.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8924790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).