ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C21H26N4O3S — CID 53142149

IUPACethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C21H26N4O3S/c1-2-28-20(27)16-7-9-17(10-8-16)23-19(26)15-29-21-22-12-11-18(24-21)25-13-5-3-4-6-14-25/h7-12H,2-6,13-15H2,1H3,(H,23,26)
InChIKeyYYELRXXKDNVULT-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.76
Rot. Bonds7

About ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 53142149) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID53142149
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Nameethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nccc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C21H26N4O3S/c1-2-28-20(27)16-7-9-17(10-8-16)23-19(26)15-29-21-22-12-11-18(24-21)25-13-5-3-4-6-14-25/h7-12H,2-6,13-15H2,1H3,(H,23,26)
InChIKeyYYELRXXKDNVULT-UHFFFAOYSA-N
XLogP3.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
methyl 4-[[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 50843738
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
ethyl 4-[[2-[(2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetyl]amino]benzoate
CID 52999568
N-(4-acetamidophenyl)-2-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 53142213
N-[4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]phenyl]-2-piperidin-1-ylacetamide
CID 131946670
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 53142296
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
ethyl 4-[[2-(4-methylquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 3312624
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 53142149) is ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nccc(N3CCCCCC3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is YYELRXXKDNVULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-2-28-20(27)16-7-9-17(10-8-16)23-19(26)15-29-21-22-12-11-18(24-21)25-13-5-3-4-6-14-25/h7-12H,2-6,13-15H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 414.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 53142149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).