2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

C22H22N2O3S — CID 8924830

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCN(CC(=O)N[C@@H](c1ccccc1)c1cccs1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O3S/c1-24(13-16-9-10-18-19(12-16)27-15-26-18)14-21(25)23-22(20-8-5-11-28-20)17-6-3-2-4-7-17/h2-12,22H,13-15H2,1H3,(H,23,25)/t22-/m0/s1
InChIKeyYGSIXHFZRJQGCV-QFIPXVFZSA-N
MW394.50 g/mol
LogP3.81
Rot. Bonds7

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (PubChem CID 8924830) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
PubChem CID8924830
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
SMILESCN(CC(=O)N[C@@H](c1ccccc1)c1cccs1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N2O3S/c1-24(13-16-9-10-18-19(12-16)27-15-26-18)14-21(25)23-22(20-8-5-11-28-20)17-6-3-2-4-7-17/h2-12,22H,13-15H2,1H3,(H,23,25)/t22-/m0/s1
InChIKeyYGSIXHFZRJQGCV-QFIPXVFZSA-N
XLogP3.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[(4-methylphenyl)methyl]amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46614583
3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
CID 36614749
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46566131
1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium
CID 8924790
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8693276
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 24683564
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 8924126
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 41193135
2-[methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]amino]-N-(4-methylphenyl)acetamide
CID 8786221
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-benzylphenyl)acetamide
CID 8746784

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide (CID 8924830) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is CN(CC(=O)N[C@@H](c1ccccc1)c1cccs1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
The InChIKey is YGSIXHFZRJQGCV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-24(13-16-9-10-18-19(12-16)27-15-26-18)14-21(25)23-22(20-8-5-11-28-20)17-6-3-2-4-7-17/h2-12,22H,13-15H2,1H3,(H,23,25)/t22-/m0/s1.
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 8924830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).