N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

C18H18N2O4S2 — CID 2385325

IUPACN-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)NCc3ccccc3)nc2c1
InChIInChI=1S/C18H18N2O4S2/c1-2-26(22,23)14-8-9-16-15(10-14)20-18(24-16)25-12-17(21)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyDUDFPQVMFFRTTI-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.03
Rot. Bonds7

About N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide

N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 2385325) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID2385325
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC NameN-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)NCc3ccccc3)nc2c1
InChIInChI=1S/C18H18N2O4S2/c1-2-26(22,23)14-8-9-16-15(10-14)20-18(24-16)25-12-17(21)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyDUDFPQVMFFRTTI-UHFFFAOYSA-N
XLogP3.03
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 2385325) is N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)NCc3ccccc3)nc2c1.
What is the InChIKey of N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is DUDFPQVMFFRTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-2-26(22,23)14-8-9-16-15(10-14)20-18(24-16)25-12-17(21)19-11-13-6-4-3-5-7-13/h3-10H,2,11-12H2,1H3,(H,19,21).
What are the key properties of N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 390.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2385325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).