2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide

C21H19BrClN3OS2 — CID 4537666

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1cc(Cl)ccc1N1CCCC1
InChIInChI=1S/C21H19BrClN3OS2/c22-15-5-3-14(4-6-15)18-12-28-21(25-18)29-13-20(27)24-17-11-16(23)7-8-19(17)26-9-1-2-10-26/h3-8,11-12H,1-2,9-10,13H2,(H,24,27)
InChIKeyNJZXLUOYJGWNGW-UHFFFAOYSA-N
MW508.89 g/mol
LogP6.56
Rot. Bonds6

About 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 4537666) has the molecular formula C21H19BrClN3OS2 and a molecular weight of 508.89 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide
PubChem CID4537666
Molecular FormulaC21H19BrClN3OS2
Molecular Weight508.89 g/mol
Exact Mass506.98
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide
SMILESO=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1cc(Cl)ccc1N1CCCC1
InChIInChI=1S/C21H19BrClN3OS2/c22-15-5-3-14(4-6-15)18-12-28-21(25-18)29-13-20(27)24-17-11-16(23)7-8-19(17)26-9-1-2-10-26/h3-8,11-12H,1-2,9-10,13H2,(H,24,27)
InChIKeyNJZXLUOYJGWNGW-UHFFFAOYSA-N
XLogP6.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2,4-dichlorophenyl)acetamide
CID 4243160
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]acetamide
CID 3970290
N-(2,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5002916
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3911025
N-(5-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5095676
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3934575
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3951363
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3251922
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4528173
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 134065412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide (CID 4537666) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide is O=C(CSc1nc(-c2ccc(Br)cc2)cs1)Nc1cc(Cl)ccc1N1CCCC1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is NJZXLUOYJGWNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3OS2/c22-15-5-3-14(4-6-15)18-12-28-21(25-18)29-13-20(27)24-17-11-16(23)7-8-19(17)26-9-1-2-10-26/h3-8,11-12H,1-2,9-10,13H2,(H,24,27).
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 508.89 g/mol, XLogP of 6.56, 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-(5-chloro-2-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 4537666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).