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

C19H24N2O4S2 — CID 2377746

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)NCCC3=CCCCC3)nc2c1
InChIInChI=1S/C19H24N2O4S2/c1-2-27(23,24)15-8-9-17-16(12-15)21-19(25-17)26-13-18(22)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3,(H,20,22)
InChIKeyIABVMXQNIYBEHU-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.72
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (PubChem CID 2377746) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
PubChem CID2377746
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)NCCC3=CCCCC3)nc2c1
InChIInChI=1S/C19H24N2O4S2/c1-2-27(23,24)15-8-9-17-16(12-15)21-19(25-17)26-13-18(22)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3,(H,20,22)
InChIKeyIABVMXQNIYBEHU-UHFFFAOYSA-N
XLogP3.72
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide (CID 2377746) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)NCCC3=CCCCC3)nc2c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
The InChIKey is IABVMXQNIYBEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-2-27(23,24)15-8-9-17-16(12-15)21-19(25-17)26-13-18(22)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3,(H,20,22).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2377746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).