2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide

C21H27FN2OS2 — CID 16899810

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide
SMILESCC1CC(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)CC(C)(C)C1
InChIInChI=1S/C21H27FN2OS2/c1-14-8-17(11-21(2,3)10-14)23-19(25)9-18-13-27-20(24-18)26-12-15-4-6-16(22)7-5-15/h4-7,13-14,17H,8-12H2,1-3H3,(H,23,25)
InChIKeyYISPTVZUODDEBY-UHFFFAOYSA-N
MW406.59 g/mol
LogP5.45
Rot. Bonds6

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide

2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide (PubChem CID 16899810) has the molecular formula C21H27FN2OS2 and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide
PubChem CID16899810
Molecular FormulaC21H27FN2OS2
Molecular Weight406.59 g/mol
Exact Mass406.15
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide
SMILESCC1CC(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)CC(C)(C)C1
InChIInChI=1S/C21H27FN2OS2/c1-14-8-17(11-21(2,3)10-14)23-19(25)9-18-13-27-20(24-18)26-12-15-4-6-16(22)7-5-15/h4-7,13-14,17H,8-12H2,1-3H3,(H,23,25)
InChIKeyYISPTVZUODDEBY-UHFFFAOYSA-N
XLogP5.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide with MolForge

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Related Compounds

2-[2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide
CID 16899567
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899798
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methylpropyl)acetamide
CID 16899801
N-butyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
CID 16899799
2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetyl]amino]benzamide
CID 16899915
2-(4-bromophenyl)-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]acetamide
CID 831549
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 16899812
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 16900060
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16899931
2-[2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708806
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 16900058

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide (CID 16899810) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide is CC1CC(NC(=O)Cc2csc(SCc3ccc(F)cc3)n2)CC(C)(C)C1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide?
The InChIKey is YISPTVZUODDEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2OS2/c1-14-8-17(11-21(2,3)10-14)23-19(25)9-18-13-27-20(24-18)26-12-15-4-6-16(22)7-5-15/h4-7,13-14,17H,8-12H2,1-3H3,(H,23,25).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide has a molecular weight of 406.59 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3,3,5-trimethylcyclohexyl)acetamide is sourced from PubChem (CID 16899810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).