methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate

C18H15N5O4S — CID 52904120

IUPACmethyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3ncccn3)n2)cc1
InChIInChI=1S/C18H15N5O4S/c1-27-17(26)11-3-5-12(6-4-11)21-14(24)9-13-10-28-18(22-13)23-16(25)15-19-7-2-8-20-15/h2-8,10H,9H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyNMAKCZIFESDCPY-UHFFFAOYSA-N
MW397.42 g/mol
LogP2.15
Rot. Bonds6

About methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate (PubChem CID 52904120) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
PubChem CID52904120
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Namemethyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3ncccn3)n2)cc1
InChIInChI=1S/C18H15N5O4S/c1-27-17(26)11-3-5-12(6-4-11)21-14(24)9-13-10-28-18(22-13)23-16(25)15-19-7-2-8-20-15/h2-8,10H,9H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyNMAKCZIFESDCPY-UHFFFAOYSA-N
XLogP2.15
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate (CID 52904120) is methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)c3ncccn3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
The InChIKey is NMAKCZIFESDCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c1-27-17(26)11-3-5-12(6-4-11)21-14(24)9-13-10-28-18(22-13)23-16(25)15-19-7-2-8-20-15/h2-8,10H,9H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate has a molecular weight of 397.42 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 52904120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).