methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate

C18H22N4O5S — CID 154861332

IUPACmethyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)nc1C1CCCC1
InChIInChI=1S/C18H22N4O5S/c1-9-11(15(24)22-17(26)19-9)7-8-12(23)20-18-21-13(10-5-3-4-6-10)14(28-18)16(25)27-2/h10H,3-8H2,1-2H3,(H,20,21,23)(H2,19,22,24,26)
InChIKeyXLWAPIZDVIXIRA-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.84
Rot. Bonds6

About methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate

methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 154861332) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID154861332
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Namemethyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)nc1C1CCCC1
InChIInChI=1S/C18H22N4O5S/c1-9-11(15(24)22-17(26)19-9)7-8-12(23)20-18-21-13(10-5-3-4-6-10)14(28-18)16(25)27-2/h10H,3-8H2,1-2H3,(H,20,21,23)(H2,19,22,24,26)
InChIKeyXLWAPIZDVIXIRA-UHFFFAOYSA-N
XLogP1.84
TPSA134.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate (CID 154861332) is methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)nc1C1CCCC1.
What is the InChIKey of methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is XLWAPIZDVIXIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-9-11(15(24)22-17(26)19-9)7-8-12(23)20-18-21-13(10-5-3-4-6-10)14(28-18)16(25)27-2/h10H,3-8H2,1-2H3,(H,20,21,23)(H2,19,22,24,26).
What are the key properties of methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate?
methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopentyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 154861332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).