N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide

C21H27N3O3S — CID 8926142

IUPACN-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide
SMILESCCNC(=O)c1cccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H27N3O3S/c1-2-22-21(26)16-6-3-7-17(12-16)23-20(25)15-24(13-18-8-4-10-27-18)14-19-9-5-11-28-19/h3,5-7,9,11-12,18H,2,4,8,10,13-15H2,1H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyRBPXWVZRARROPK-SFHVURJKSA-N
MW401.53 g/mol
LogP3.12
Rot. Bonds9

About N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide

N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide (PubChem CID 8926142) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide
PubChem CID8926142
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide
SMILESCCNC(=O)c1cccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c1
InChIInChI=1S/C21H27N3O3S/c1-2-22-21(26)16-6-3-7-17(12-16)23-20(25)15-24(13-18-8-4-10-27-18)14-19-9-5-11-28-19/h3,5-7,9,11-12,18H,2,4,8,10,13-15H2,1H3,(H,22,26)(H,23,25)/t18-/m0/s1
InChIKeyRBPXWVZRARROPK-SFHVURJKSA-N
XLogP3.12
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylsulfanylphenyl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 18197685
N-(4-acetamidophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055247
N-(3-cyanophenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055119
2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]-N-(3-sulfamoylphenyl)acetamide
CID 9055285
N-(ethylcarbamoyl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 46823289
N-(ethylcarbamoyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055379
N-(2-ethyl-6-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055309
N-(3-methyl-1,2-oxazol-5-yl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 18154491
N-(4-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055323
N-(3-chlorophenyl)-3-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]propanamide
CID 51861342
N-(4-chloro-2-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055321
2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]-N-prop-2-ynylacetamide
CID 8926089

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide?
The IUPAC name of N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide (CID 8926142) is N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide.
What is the SMILES notation for N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide?
The canonical SMILES for N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide is CCNC(=O)c1cccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c1.
What is the InChIKey of N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide?
The InChIKey is RBPXWVZRARROPK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-2-22-21(26)16-6-3-7-17(12-16)23-20(25)15-24(13-18-8-4-10-27-18)14-19-9-5-11-28-19/h3,5-7,9,11-12,18H,2,4,8,10,13-15H2,1H3,(H,22,26)(H,23,25)/t18-/m0/s1.
What are the key properties of N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide?
N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide has a molecular weight of 401.53 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide is sourced from PubChem (CID 8926142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).