4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide

C27H30N2O4S — CID 42448796

IUPAC4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C27H30N2O4S/c1-20(30)28-24-9-7-23(8-10-24)27(31)29(18-26-6-3-13-32-26)17-22-4-2-5-25(16-22)33-14-11-21-12-15-34-19-21/h2,4-5,7-10,12,15-16,19,26H,3,6,11,13-14,17-18H2,1H3,(H,28,30)/t26-/m1/s1
InChIKeyWOFVVTYECMMLOM-AREMUKBSSA-N
MW478.61 g/mol
LogP5.15
Rot. Bonds10

About 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide

4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide (PubChem CID 42448796) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
PubChem CID42448796
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cc1
InChIInChI=1S/C27H30N2O4S/c1-20(30)28-24-9-7-23(8-10-24)27(31)29(18-26-6-3-13-32-26)17-22-4-2-5-25(16-22)33-14-11-21-12-15-34-19-21/h2,4-5,7-10,12,15-16,19,26H,3,6,11,13-14,17-18H2,1H3,(H,28,30)/t26-/m1/s1
InChIKeyWOFVVTYECMMLOM-AREMUKBSSA-N
XLogP5.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42501340
2,3-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 26334698
2,5-dimethoxy-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 26317458
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide
CID 42498720
N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 42479618
3-(4-ethoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97456365
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3,4-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42428933
N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 99930542
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45220485

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide (CID 42448796) is 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide is CC(=O)Nc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C[C@H]2CCCO2)cc1.
What is the InChIKey of 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide?
The InChIKey is WOFVVTYECMMLOM-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-20(30)28-24-9-7-23(8-10-24)27(31)29(18-26-6-3-13-32-26)17-22-4-2-5-25(16-22)33-14-11-21-12-15-34-19-21/h2,4-5,7-10,12,15-16,19,26H,3,6,11,13-14,17-18H2,1H3,(H,28,30)/t26-/m1/s1.
What are the key properties of 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide?
4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide has a molecular weight of 478.61 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 42448796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).