4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide

C21H23N5O2S — CID 172662897

IUPAC4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide
SMILESCc1cnc(C(C)NC(=O)c2ccc(C)c(NC(=O)CSc3ccncc3)c2)[nH]1
InChIInChI=1S/C21H23N5O2S/c1-13-4-5-16(21(28)25-15(3)20-23-11-14(2)24-20)10-18(13)26-19(27)12-29-17-6-8-22-9-7-17/h4-11,15H,12H2,1-3H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyYLQLFCZTZWFYBF-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.64
Rot. Bonds7

About 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide

4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide (PubChem CID 172662897) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide
PubChem CID172662897
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide
SMILESCc1cnc(C(C)NC(=O)c2ccc(C)c(NC(=O)CSc3ccncc3)c2)[nH]1
InChIInChI=1S/C21H23N5O2S/c1-13-4-5-16(21(28)25-15(3)20-23-11-14(2)24-20)10-18(13)26-19(27)12-29-17-6-8-22-9-7-17/h4-11,15H,12H2,1-3H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyYLQLFCZTZWFYBF-UHFFFAOYSA-N
XLogP3.64
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide with MolForge

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Related Compounds

N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-4-piperidin-1-ylbenzamide
CID 91796198
N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 51090247
N-[(1R)-1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 125442654
4-methyl-3-(propanoylamino)-N-propan-2-ylbenzamide
CID 131895786
2-(4-acetylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 94780327
3,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360335
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
3-methoxy-4-methyl-N-(1-pyridin-4-ylethyl)benzamide
CID 18160597
4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296684
N-ethyl-4-methyl-3-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 55782604
3,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361643
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902750

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide?
The IUPAC name of 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide (CID 172662897) is 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide is Cc1cnc(C(C)NC(=O)c2ccc(C)c(NC(=O)CSc3ccncc3)c2)[nH]1.
What is the InChIKey of 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide?
The InChIKey is YLQLFCZTZWFYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13-4-5-16(21(28)25-15(3)20-23-11-14(2)24-20)10-18(13)26-19(27)12-29-17-6-8-22-9-7-17/h4-11,15H,12H2,1-3H3,(H,23,24)(H,25,28)(H,26,27).
What are the key properties of 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide?
4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide has a molecular weight of 409.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-[(2-pyridin-4-ylsulfanylacetyl)amino]benzamide is sourced from PubChem (CID 172662897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).