4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide

C22H19N5O2S2 — CID 24648848

IUPAC4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C22H19N5O2S2/c1-27-12-10-24-22(27)31-14-19(28)25-17-6-2-15(3-7-17)20(29)26-18-8-4-16(5-9-18)21-23-11-13-30-21/h2-13H,14H2,1H3,(H,25,28)(H,26,29)
InChIKeyIUSBZLFZIBWSGC-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.53
Rot. Bonds7

About 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide

4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (PubChem CID 24648848) has the molecular formula C22H19N5O2S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
PubChem CID24648848
Molecular FormulaC22H19N5O2S2
Molecular Weight449.56 g/mol
Exact Mass449.10
IUPAC Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C22H19N5O2S2/c1-27-12-10-24-22(27)31-14-19(28)25-17-6-2-15(3-7-17)20(29)26-18-8-4-16(5-9-18)21-23-11-13-30-21/h2-13H,14H2,1H3,(H,25,28)(H,26,29)
InChIKeyIUSBZLFZIBWSGC-UHFFFAOYSA-N
XLogP4.53
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18138392
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
N-[4-[2-(1-methylimidazol-2-yl)sulfanylacetyl]phenyl]benzamide
CID 40511037
N-[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24597191
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749
N-(4-methylphenyl)-2-[2-oxo-2-[4-(1,3-thiazol-2-yl)anilino]ethyl]sulfanylacetamide
CID 27701903
4-amino-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 60926943
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 24597114
N-[2-(5-bromothiophen-2-yl)ethyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 24617939
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599696
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 670611

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide (CID 24648848) is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is Cn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(-c3nccs3)cc2)cc1.
What is the InChIKey of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
The InChIKey is IUSBZLFZIBWSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S2/c1-27-12-10-24-22(27)31-14-19(28)25-17-6-2-15(3-7-17)20(29)26-18-8-4-16(5-9-18)21-23-11-13-30-21/h2-13H,14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide?
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide has a molecular weight of 449.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 24648848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).