2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide

C22H19BrF3N3OS2 — CID 3970290

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1ccc(C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C22H19BrF3N3OS2/c23-16-6-3-14(4-7-16)18-12-31-21(28-18)32-13-20(30)27-17-8-5-15(22(24,25)26)11-19(17)29-9-1-2-10-29/h3-8,11-12H,1-2,9-10,13H2,(H,27,30)
InChIKeyCQTPGMVIYUEHAU-UHFFFAOYSA-N
MW542.45 g/mol
LogP6.92
Rot. Bonds6

About 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3970290) has the molecular formula C22H19BrF3N3OS2 and a molecular weight of 542.45 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3970290
Molecular FormulaC22H19BrF3N3OS2
Molecular Weight542.45 g/mol
Exact Mass541.01
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1ccc(C(F)(F)F)cc1N1CCCC1
InChIInChI=1S/C22H19BrF3N3OS2/c23-16-6-3-14(4-7-16)18-12-31-21(28-18)32-13-20(30)27-17-8-5-15(22(24,25)26)11-19(17)29-9-1-2-10-29/h3-8,11-12H,1-2,9-10,13H2,(H,27,30)
InChIKeyCQTPGMVIYUEHAU-UHFFFAOYSA-N
XLogP6.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.45
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide
CID 4537666
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 134065412
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 4243160
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4005853
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
CID 3465113
methyl 2-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3501672
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3987628
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
N-[2-(2-oxopyrrolidin-1-yl)phenyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 36597806
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3923550
dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4673533

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide (CID 3970290) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1ccc(C(F)(F)F)cc1N1CCCC1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CQTPGMVIYUEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3OS2/c23-16-6-3-14(4-7-16)18-12-31-21(28-18)32-13-20(30)27-17-8-5-15(22(24,25)26)11-19(17)29-9-1-2-10-29/h3-8,11-12H,1-2,9-10,13H2,(H,27,30).
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 542.45 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3970290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).