N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

C21H23N3O3S3 — CID 112762064

IUPACN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)n2)c(C)c1
InChIInChI=1S/C21H23N3O3S3/c1-14-5-7-17(15(2)11-14)18-13-28-21(22-18)23-19(25)12-16-6-8-20(29-16)30(26,27)24-9-3-4-10-24/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,23,25)
InChIKeyMLJOEKMXDHZSSB-UHFFFAOYSA-N
MW461.63 g/mol
LogP4.45
Rot. Bonds6

About N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide

N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 112762064) has the molecular formula C21H23N3O3S3 and a molecular weight of 461.63 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
PubChem CID112762064
Molecular FormulaC21H23N3O3S3
Molecular Weight461.63 g/mol
Exact Mass461.09
IUPAC NameN-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
SMILESCc1ccc(-c2csc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)n2)c(C)c1
InChIInChI=1S/C21H23N3O3S3/c1-14-5-7-17(15(2)11-14)18-13-28-21(22-18)23-19(25)12-16-6-8-20(29-16)30(26,27)24-9-3-4-10-24/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,23,25)
InChIKeyMLJOEKMXDHZSSB-UHFFFAOYSA-N
XLogP4.45
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluoro-4-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 34741191
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 8753150
N-[(4-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 26119177
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 3623257
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55368494
4-chloro-N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 26073381
N-[(3-methylphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 37430896
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8753140
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 3627689
N-[1-(3,4-dichlorophenyl)ethyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55335869
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 78772935
N-(3-chloro-2-methylphenyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 35535192

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide (CID 112762064) is N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is Cc1ccc(-c2csc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)n2)c(C)c1.
What is the InChIKey of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is MLJOEKMXDHZSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S3/c1-14-5-7-17(15(2)11-14)18-13-28-21(22-18)23-19(25)12-16-6-8-20(29-16)30(26,27)24-9-3-4-10-24/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,22,23,25).
What are the key properties of N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide?
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 461.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 112762064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).