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

C22H22ClN3OS2 — CID 4005853

IUPACN-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc(SCC(=O)Nc3cc(Cl)ccc3N3CCCC3)n2)cc1
InChIInChI=1S/C22H22ClN3OS2/c1-15-4-6-16(7-5-15)19-13-28-22(25-19)29-14-21(27)24-18-12-17(23)8-9-20(18)26-10-2-3-11-26/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,27)
InChIKeyGROVOOZINXRVRS-UHFFFAOYSA-N
MW444.03 g/mol
LogP6.10
Rot. Bonds6

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

N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 4005853) has the molecular formula C22H22ClN3OS2 and a molecular weight of 444.03 g/mol. Its IUPAC name is N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID4005853
Molecular FormulaC22H22ClN3OS2
Molecular Weight444.03 g/mol
Exact Mass443.09
IUPAC NameN-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc(SCC(=O)Nc3cc(Cl)ccc3N3CCCC3)n2)cc1
InChIInChI=1S/C22H22ClN3OS2/c1-15-4-6-16(7-5-15)19-13-28-22(25-19)29-14-21(27)24-18-12-17(23)8-9-20(18)26-10-2-3-11-26/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,27)
InChIKeyGROVOOZINXRVRS-UHFFFAOYSA-N
XLogP6.10
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.03
LogP ≤ 56.10
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
N-(2,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5002916
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 134065412
N-(5-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5095676
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3951363
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3911025
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4528173
N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3559553
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4211835
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-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 7804955

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 4005853) is N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2csc(SCC(=O)Nc3cc(Cl)ccc3N3CCCC3)n2)cc1.
What is the InChIKey of N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GROVOOZINXRVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS2/c1-15-4-6-16(7-5-15)19-13-28-22(25-19)29-14-21(27)24-18-12-17(23)8-9-20(18)26-10-2-3-11-26/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,24,27).
What are the key properties of N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 444.03 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4005853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).