N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide

C22H25N3O2S2 — CID 55650603

IUPACN-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)CC(NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1)c1ccccc1
InChIInChI=1S/C22H25N3O2S2/c1-15(2)11-19(16-7-4-3-5-8-16)24-20(26)12-17-14-29-22(23-17)25-21(27)13-18-9-6-10-28-18/h3-10,14-15,19H,11-13H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyDRMJIHIUWSFBOK-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.83
Rot. Bonds9

About N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide

N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 55650603) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID55650603
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC NameN-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)CC(NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1)c1ccccc1
InChIInChI=1S/C22H25N3O2S2/c1-15(2)11-19(16-7-4-3-5-8-16)24-20(26)12-17-14-29-22(23-17)25-21(27)13-18-9-6-10-28-18/h3-10,14-15,19H,11-13H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyDRMJIHIUWSFBOK-UHFFFAOYSA-N
XLogP4.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_E(2)', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-(4-methylphenyl)-3-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]propanoate
CID 55649375
N-[4-[2-(3-anilinopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 56586617
N-(4-methyl-1,3-thiazol-2-yl)-2-thiophen-2-ylacetamide
CID 6486768
N-(2-chloro-1-phenylethyl)-2-thiophen-2-ylacetamide
CID 113272323
N-[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)methylamino]ethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55843339
N-[4-[2-oxo-2-[(4-phenylmethoxyphenyl)methylamino]ethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55651041
N-[4-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 38749982
N-[2-[[2-[2-[(2-thiophen-2-ylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
CID 55805860
N-[4-[2-[[1-(dimethylamino)cyclopentyl]methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55912219
N-[4-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)anilino]ethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 55677053
N-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide
CID 39905915
N-benzhydryl-2-thiophen-2-ylacetamide
CID 785978

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide (CID 55650603) is N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide is CC(C)CC(NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1)c1ccccc1.
What is the InChIKey of N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is DRMJIHIUWSFBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-15(2)11-19(16-7-4-3-5-8-16)24-20(26)12-17-14-29-22(23-17)25-21(27)13-18-9-6-10-28-18/h3-10,14-15,19H,11-13H2,1-2H3,(H,24,26)(H,23,25,27).
What are the key properties of N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 427.60 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 55650603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).