4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide

C25H25N5O2S2 — CID 24597114

IUPAC4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)n2)c(C)c1
InChIInChI=1S/C25H25N5O2S2/c1-15-11-16(2)22(17(3)12-15)20-13-33-24(28-20)29-23(32)18-5-7-19(8-6-18)27-21(31)14-34-25-26-9-10-30(25)4/h5-13H,14H2,1-4H3,(H,27,31)(H,28,29,32)
InChIKeyMWRBFCWILJURKG-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.45
Rot. Bonds7

About 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide

4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 24597114) has the molecular formula C25H25N5O2S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID24597114
Molecular FormulaC25H25N5O2S2
Molecular Weight491.64 g/mol
Exact Mass491.14
IUPAC Name4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCc1cc(C)c(-c2csc(NC(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)n2)c(C)c1
InChIInChI=1S/C25H25N5O2S2/c1-15-11-16(2)22(17(3)12-15)20-13-33-24(28-20)29-23(32)18-5-7-19(8-6-18)27-21(31)14-34-25-26-9-10-30(25)4/h5-13H,14H2,1-4H3,(H,27,31)(H,28,29,32)
InChIKeyMWRBFCWILJURKG-UHFFFAOYSA-N
XLogP5.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-acetamido-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide;molecular hydrogen
CID 144822338
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(1,3-thiazol-2-yl)phenyl]benzamide
CID 24648848
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
4-phenyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4220609
N-methyl-3-[[4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoyl]amino]benzamide
CID 24620396
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 129376758
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 24649267
2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 46661227
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 42965350
N-(2-methoxyphenyl)-4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 4878749

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide (CID 24597114) is 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide is Cc1cc(C)c(-c2csc(NC(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is MWRBFCWILJURKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S2/c1-15-11-16(2)22(17(3)12-15)20-13-33-24(28-20)29-23(32)18-5-7-19(8-6-18)27-21(31)14-34-25-26-9-10-30(25)4/h5-13H,14H2,1-4H3,(H,27,31)(H,28,29,32).
What are the key properties of 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide?
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 491.64 g/mol, XLogP of 5.45, 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-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 24597114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).