2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide

C22H26N3O3S+ — CID 9144752

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
SMILESCc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-6-8-17(9-7-16)19(14-25-10-12-27-13-11-25)23-21(26)15-29-22-24-18-4-2-3-5-20(18)28-22/h2-9,19H,10-15H2,1H3,(H,23,26)/p+1/t19-/m1/s1
InChIKeyJUJHCVKTQJKIGY-LJQANCHMSA-O
MW412.54 g/mol
LogP2.00
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide (PubChem CID 9144752) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
PubChem CID9144752
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
SMILESCc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C22H25N3O3S/c1-16-6-8-17(9-7-16)19(14-25-10-12-27-13-11-25)23-21(26)15-29-22-24-18-4-2-3-5-20(18)28-22/h2-9,19H,10-15H2,1H3,(H,23,26)/p+1/t19-/m1/s1
InChIKeyJUJHCVKTQJKIGY-LJQANCHMSA-O
XLogP2.00
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]acetamide
CID 9149659
2-(4-methoxyphenyl)sulfanyl-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9150013
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(4-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144440
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 51140242
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
2-(2-fluorophenoxy)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144554
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2-(2,5-dimethylphenyl)sulfanylacetohydrazide
CID 9471446
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
N-[2-[[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9144588
2-(2-chloro-6-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide
CID 9144432

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide (CID 9144752) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide is Cc1ccc([C@@H](C[NH+]2CCOCC2)NC(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide?
The InChIKey is JUJHCVKTQJKIGY-LJQANCHMSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-16-6-8-17(9-7-16)19(14-25-10-12-27-13-11-25)23-21(26)15-29-22-24-18-4-2-3-5-20(18)28-22/h2-9,19H,10-15H2,1H3,(H,23,26)/p+1/t19-/m1/s1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide has a molecular weight of 412.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]acetamide is sourced from PubChem (CID 9144752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).