2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide

C21H24N3O3S+ — CID 8006465

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NC[C@@H]1C[NH+](Cc2ccccc2)CCO1
InChIInChI=1S/C21H23N3O3S/c25-20(15-28-21-23-18-8-4-5-9-19(18)27-21)22-12-17-14-24(10-11-26-17)13-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25)/p+1/t17-/m1/s1
InChIKeyLHSMGEBOGWZFRD-QGZVFWFLSA-O
MW398.51 g/mol
LogP1.52
Rot. Bonds7

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide (PubChem CID 8006465) has the molecular formula C21H24N3O3S+ and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide
PubChem CID8006465
Molecular FormulaC21H24N3O3S+
Molecular Weight398.51 g/mol
Exact Mass398.15
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)NC[C@@H]1C[NH+](Cc2ccccc2)CCO1
InChIInChI=1S/C21H23N3O3S/c25-20(15-28-21-23-18-8-4-5-9-19(18)27-21)22-12-17-14-24(10-11-26-17)13-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25)/p+1/t17-/m1/s1
InChIKeyLHSMGEBOGWZFRD-QGZVFWFLSA-O
XLogP1.52
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]acetamide
CID 8006468
N'-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]furan-2-carbohydrazide
CID 7756427
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
N-[2-[2-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 9471435
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-N-benzylbenzamide
CID 9006473
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 26463191
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(cyclopropylcarbamoyl)acetamide
CID 7756295
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751340

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide (CID 8006465) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide is O=C(CSc1nc2ccccc2o1)NC[C@@H]1C[NH+](Cc2ccccc2)CCO1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide?
The InChIKey is LHSMGEBOGWZFRD-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H23N3O3S/c25-20(15-28-21-23-18-8-4-5-9-19(18)27-21)22-12-17-14-24(10-11-26-17)13-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,25)/p+1/t17-/m1/s1.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 1.52, 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-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]acetamide is sourced from PubChem (CID 8006465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).