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

C23H24N2O3S — CID 8868036

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1ccc([C@@H](NCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C23H24N2O3S/c1-15-5-7-17(8-6-15)23(21-4-3-11-29-21)24-13-22(26)25-16(2)18-9-10-19-20(12-18)28-14-27-19/h3-12,16,23-24H,13-14H2,1-2H3,(H,25,26)/t16-,23+/m0/s1
InChIKeyDGRBUJOUZKOIAH-QMHKHESXSA-N
MW408.52 g/mol
LogP4.34
Rot. Bonds7

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

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide (PubChem CID 8868036) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
PubChem CID8868036
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
SMILESCc1ccc([C@@H](NCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C23H24N2O3S/c1-15-5-7-17(8-6-15)23(21-4-3-11-29-21)24-13-22(26)25-16(2)18-9-10-19-20(12-18)28-14-27-19/h3-12,16,23-24H,13-14H2,1-2H3,(H,25,26)/t16-,23+/m0/s1
InChIKeyDGRBUJOUZKOIAH-QMHKHESXSA-N
XLogP4.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051783
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 8868329
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868126
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9052242
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 41142715
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 8867924
N-(3-methylbutyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8867294
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 9051553
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[2-(methylamino)-2-oxoethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8869471
N-(methylcarbamoyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9052211

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide (CID 8868036) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide is Cc1ccc([C@@H](NCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c2cccs2)cc1.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
The InChIKey is DGRBUJOUZKOIAH-QMHKHESXSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-15-5-7-17(8-6-15)23(21-4-3-11-29-21)24-13-22(26)25-16(2)18-9-10-19-20(12-18)28-14-27-19/h3-12,16,23-24H,13-14H2,1-2H3,(H,25,26)/t16-,23+/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide has a molecular weight of 408.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide is sourced from PubChem (CID 8868036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).