N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide

C21H20N2O3S — CID 9051783

IUPACN-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C21H20N2O3S/c1-14-4-6-15(7-5-14)21(19-3-2-10-27-19)22-12-20(24)23-16-8-9-17-18(11-16)26-13-25-17/h2-11,21-22H,12-13H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyBJPFQOVYAZBCGK-NRFANRHFSA-N
MW380.47 g/mol
LogP4.10
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide

N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide (PubChem CID 9051783) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
PubChem CID9051783
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C21H20N2O3S/c1-14-4-6-15(7-5-14)21(19-3-2-10-27-19)22-12-20(24)23-16-8-9-17-18(11-16)26-13-25-17/h2-11,21-22H,12-13H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyBJPFQOVYAZBCGK-NRFANRHFSA-N
XLogP4.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8868036
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 41142715
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052242
N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]acetamide
CID 8719944
N-(2,5-dichlorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051761
N-(2,4-difluorophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051750
N-(methylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9052211
N-[2-(methylamino)-2-oxoethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8869471
N-(2-bromophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051902
N-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263590
N-[2-(2-ethylanilino)-2-oxoethyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8869119
N-(3-methylbutyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8867294

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide (CID 9051783) is N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide is Cc1ccc([C@H](NCC(=O)Nc2ccc3c(c2)OCO3)c2cccs2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The InChIKey is BJPFQOVYAZBCGK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-4-6-15(7-5-14)21(19-3-2-10-27-19)22-12-20(24)23-16-8-9-17-18(11-16)26-13-25-17/h2-11,21-22H,12-13H2,1H3,(H,23,24)/t21-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide has a molecular weight of 380.47 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide is sourced from PubChem (CID 9051783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).