N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide

C22H27N3O3S2 — CID 16898845

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(CC(=O)NCCC3=CCCCC3)cs2)c1
InChIInChI=1S/C22H27N3O3S2/c1-28-19-9-5-8-17(12-19)24-21(27)15-30-22-25-18(14-29-22)13-20(26)23-11-10-16-6-3-2-4-7-16/h5-6,8-9,12,14H,2-4,7,10-11,13,15H2,1H3,(H,23,26)(H,24,27)
InChIKeyPKVGQGCXYHDJHG-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.43
Rot. Bonds10

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (PubChem CID 16898845) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
PubChem CID16898845
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(CC(=O)NCCC3=CCCCC3)cs2)c1
InChIInChI=1S/C22H27N3O3S2/c1-28-19-9-5-8-17(12-19)24-21(27)15-30-22-25-18(14-29-22)13-20(26)23-11-10-16-6-3-2-4-7-16/h5-6,8-9,12,14H,2-4,7,10-11,13,15H2,1H3,(H,23,26)(H,24,27)
InChIKeyPKVGQGCXYHDJHG-UHFFFAOYSA-N
XLogP4.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16898863
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 16898885
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16898946
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenacylsulfanyl-1,3-thiazol-4-yl)acetamide
CID 25284430
N-[2-(3-methoxyphenyl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899507
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 16899362
N-(furan-2-ylmethyl)-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16898858
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16899152
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16898920
N-(3-methoxyphenyl)-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16900319
3-[2-(cyclohexen-1-yl)ethylamino]-N-(3-methoxyphenyl)propanamide
CID 109014919
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 16899982

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (CID 16898845) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is COc1cccc(NC(=O)CSc2nc(CC(=O)NCCC3=CCCCC3)cs2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The InChIKey is PKVGQGCXYHDJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-28-19-9-5-8-17(12-19)24-21(27)15-30-22-25-18(14-29-22)13-20(26)23-11-10-16-6-3-2-4-7-16/h5-6,8-9,12,14H,2-4,7,10-11,13,15H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 445.61 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16898845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).