N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C23H27N3O5S2 — CID 42897905

IUPACN-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1
InChIInChI=1S/C23H27N3O5S2/c1-3-17-4-6-18(7-5-17)16(2)24-22(27)15-32-23-25-20-14-19(8-9-21(20)31-23)33(28,29)26-10-12-30-13-11-26/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27)
InChIKeyJQIOQHBENZGFDI-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.38
Rot. Bonds8

About N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 42897905) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID42897905
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCc1ccc(C(C)NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1
InChIInChI=1S/C23H27N3O5S2/c1-3-17-4-6-18(7-5-17)16(2)24-22(27)15-32-23-25-20-14-19(8-9-21(20)31-23)33(28,29)26-10-12-30-13-11-26/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27)
InChIKeyJQIOQHBENZGFDI-UHFFFAOYSA-N
XLogP3.38
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 42895417
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
N-(1-methoxypropan-2-yl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 25161902
N-[(2R)-1-methoxypropan-2-yl]-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 41089697
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16510180
1-[(1R)-1-(4-ethylphenyl)ethyl]-3-(3-morpholin-4-ylsulfonylphenyl)urea
CID 51944299
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2480101
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 23799347
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 28557563
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
N-(4-ethylphenyl)-2-(4-methyl-6-morpholin-4-ylsulfonylquinolin-2-yl)sulfanylacetamide
CID 46367214

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 42897905) is N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is CCc1ccc(C(C)NC(=O)CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is JQIOQHBENZGFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-3-17-4-6-18(7-5-17)16(2)24-22(27)15-32-23-25-20-14-19(8-9-21(20)31-23)33(28,29)26-10-12-30-13-11-26/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-2-[(5-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 42897905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).