2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C25H28N4O5S2 — CID 16898722

IUPAC2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1OC
InChIInChI=1S/C25H28N4O5S2/c1-16(30)27-18-5-7-19(8-6-18)28-24(32)15-36-25-29-20(14-35-25)13-23(31)26-11-10-17-4-9-21(33-2)22(12-17)34-3/h4-9,12,14H,10-11,13,15H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)
InChIKeyPJDXBVCUCRPPKT-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.75
Rot. Bonds12

About 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 16898722) has the molecular formula C25H28N4O5S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID16898722
Molecular FormulaC25H28N4O5S2
Molecular Weight528.66 g/mol
Exact Mass528.15
IUPAC Name2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1OC
InChIInChI=1S/C25H28N4O5S2/c1-16(30)27-18-5-7-19(8-6-18)28-24(32)15-36-25-29-20(14-35-25)13-23(31)26-11-10-17-4-9-21(33-2)22(12-17)34-3/h4-9,12,14H,10-11,13,15H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)
InChIKeyPJDXBVCUCRPPKT-UHFFFAOYSA-N
XLogP3.75
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 16898720
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16899152
N-[2-(3-methoxyphenyl)ethyl]-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899507
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 16899362
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16898863
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 110386143
N-ethyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16898975
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16899127
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-chlorophenyl)acetamide
CID 16898739
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16898946
N-(2-methoxy-4-methylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899510
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 16898772

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 16898722) is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1OC.
What is the InChIKey of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is PJDXBVCUCRPPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S2/c1-16(30)27-18-5-7-19(8-6-18)28-24(32)15-36-25-29-20(14-35-25)13-23(31)26-11-10-17-4-9-21(33-2)22(12-17)34-3/h4-9,12,14H,10-11,13,15H2,1-3H3,(H,26,31)(H,27,30)(H,28,32).
What are the key properties of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 528.66 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 16898722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).