N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide

C20H25N5O3S — CID 171505794

IUPACN'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(N3CCCC3)nc2C)c1
InChIInChI=1S/C20H25N5O3S/c1-13-17(29-20(22-13)25-10-3-4-11-25)8-9-21-18(27)19(28)24-16-7-5-6-15(12-16)23-14(2)26/h5-7,12H,3-4,8-11H2,1-2H3,(H,21,27)(H,23,26)(H,24,28)
InChIKeyAPXLRPMYVIUHEK-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.31
Rot. Bonds6

About N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide

N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide (PubChem CID 171505794) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide
PubChem CID171505794
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(N3CCCC3)nc2C)c1
InChIInChI=1S/C20H25N5O3S/c1-13-17(29-20(22-13)25-10-3-4-11-25)8-9-21-18(27)19(28)24-16-7-5-6-15(12-16)23-14(2)26/h5-7,12H,3-4,8-11H2,1-2H3,(H,21,27)(H,23,26)(H,24,28)
InChIKeyAPXLRPMYVIUHEK-UHFFFAOYSA-N
XLogP2.31
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-acetamidophenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
CID 27460897
N'-(3-methylphenyl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide
CID 7222821
N'-(3-acetamidophenyl)-N-[2-(furan-2-yl)ethyl]oxamide
CID 7584781
N'-(3-acetamidophenyl)-N-(2-aminoethyl)oxamide
CID 43316047
N'-(3-acetamidophenyl)-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]oxamide
CID 44826646
N'-(3-chlorophenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]oxamide
CID 16891562
N-[3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112883935
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 20965682
N'-(2,6-dimethylphenyl)-N-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]oxamide
CID 7222838
N'-(3-acetamidophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398247
N'-(3,5-dimethylphenyl)-N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
CID 7222985
N'-(3-acetamidophenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886569

Frequently Asked Questions

What is the IUPAC name of N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide?
The IUPAC name of N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide (CID 171505794) is N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide is CC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(N3CCCC3)nc2C)c1.
What is the InChIKey of N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide?
The InChIKey is APXLRPMYVIUHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-13-17(29-20(22-13)25-10-3-4-11-25)8-9-21-18(27)19(28)24-16-7-5-6-15(12-16)23-14(2)26/h5-7,12H,3-4,8-11H2,1-2H3,(H,21,27)(H,23,26)(H,24,28).
What are the key properties of N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide?
N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide has a molecular weight of 415.52 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-acetamidophenyl)-N-[2-(4-methyl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)ethyl]oxamide is sourced from PubChem (CID 171505794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).