N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide

C28H28N2O4S — CID 42498720

IUPACN-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(c1cc(-c2ccccc2)no1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1
InChIInChI=1S/C28H28N2O4S/c31-28(27-17-26(29-34-27)23-7-2-1-3-8-23)30(19-25-10-5-13-32-25)18-22-6-4-9-24(16-22)33-14-11-21-12-15-35-20-21/h1-4,6-9,12,15-17,20,25H,5,10-11,13-14,18-19H2/t25-/m0/s1
InChIKeyZEIJIBFPWZQYHE-VWLOTQADSA-N
MW488.61 g/mol
LogP5.85
Rot. Bonds10

About N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide

N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 42498720) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID42498720
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide
SMILESO=C(c1cc(-c2ccccc2)no1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1
InChIInChI=1S/C28H28N2O4S/c31-28(27-17-26(29-34-27)23-7-2-1-3-8-23)30(19-25-10-5-13-32-25)18-22-6-4-9-24(16-22)33-14-11-21-12-15-35-20-21/h1-4,6-9,12,15-17,20,25H,5,10-11,13-14,18-19H2/t25-/m0/s1
InChIKeyZEIJIBFPWZQYHE-VWLOTQADSA-N
XLogP5.85
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
3,5-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42501340
4-acetamido-N-[[(2R)-oxolan-2-yl]methyl]-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]benzamide
CID 42448796
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]-5-phenyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 97186747
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45220485
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 95146887
2-[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]pyridine-4-carboxylic acid
CID 122055429
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-3,4-dimethoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 42428933
N-[[3-[2-(2-fluorophenyl)ethoxy]phenyl]methyl]-2,3-dimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45228794

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide (CID 42498720) is N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide is O=C(c1cc(-c2ccccc2)no1)N(Cc1cccc(OCCc2ccsc2)c1)C[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is ZEIJIBFPWZQYHE-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O4S/c31-28(27-17-26(29-34-27)23-7-2-1-3-8-23)30(19-25-10-5-13-32-25)18-22-6-4-9-24(16-22)33-14-11-21-12-15-35-20-21/h1-4,6-9,12,15-17,20,25H,5,10-11,13-14,18-19H2/t25-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide?
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-N-[[3-(2-thiophen-3-ylethoxy)phenyl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42498720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).