N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide

C21H28N2O4S2 — CID 119050520

IUPACN-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2csc(CC(=O)NCCOC3CCCCCC3)n2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-29(25,26)18-10-8-16(9-11-18)19-15-28-21(23-19)14-20(24)22-12-13-27-17-6-4-2-3-5-7-17/h8-11,15,17H,2-7,12-14H2,1H3,(H,22,24)
InChIKeyLHCMTOQVYSITOO-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.61
Rot. Bonds8

About N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide

N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 119050520) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID119050520
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2csc(CC(=O)NCCOC3CCCCCC3)n2)cc1
InChIInChI=1S/C21H28N2O4S2/c1-29(25,26)18-10-8-16(9-11-18)19-15-28-21(23-19)14-20(24)22-12-13-27-17-6-4-2-3-5-7-17/h8-11,15,17H,2-7,12-14H2,1H3,(H,22,24)
InChIKeyLHCMTOQVYSITOO-UHFFFAOYSA-N
XLogP3.61
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide (CID 119050520) is N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide is CS(=O)(=O)c1ccc(-c2csc(CC(=O)NCCOC3CCCCCC3)n2)cc1.
What is the InChIKey of N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is LHCMTOQVYSITOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-29(25,26)18-10-8-16(9-11-18)19-15-28-21(23-19)14-20(24)22-12-13-27-17-6-4-2-3-5-7-17/h8-11,15,17H,2-7,12-14H2,1H3,(H,22,24).
What are the key properties of N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide?
N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 436.60 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cycloheptyloxyethyl)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 119050520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).