ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate

C18H26N8O4S2 — CID 78376742

IUPACethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCSc2nnc(C)s2)CC1
InChIInChI=1S/C18H26N8O4S2/c1-4-30-18(29)25-7-5-24(6-8-25)15-19-13-12(14(27)20-16(28)23(13)3)26(15)9-10-31-17-22-21-11(2)32-17/h12-13H,4-10H2,1-3H3,(H,20,27,28)
InChIKeyFKJIPOOSFZCJCC-UHFFFAOYSA-N
MW482.59 g/mol
LogP0.26
Rot. Bonds5

About ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate

ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate (PubChem CID 78376742) has the molecular formula C18H26N8O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate
PubChem CID78376742
Molecular FormulaC18H26N8O4S2
Molecular Weight482.59 g/mol
Exact Mass482.15
IUPAC Nameethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCSc2nnc(C)s2)CC1
InChIInChI=1S/C18H26N8O4S2/c1-4-30-18(29)25-7-5-24(6-8-25)15-19-13-12(14(27)20-16(28)23(13)3)26(15)9-10-31-17-22-21-11(2)32-17/h12-13H,4-10H2,1-3H3,(H,20,27,28)
InChIKeyFKJIPOOSFZCJCC-UHFFFAOYSA-N
XLogP0.26
TPSA123.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate (CID 78376742) is ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2=NC3C(C(=O)NC(=O)N3C)N2CCSc2nnc(C)s2)CC1.
What is the InChIKey of ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate?
The InChIKey is FKJIPOOSFZCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O4S2/c1-4-30-18(29)25-7-5-24(6-8-25)15-19-13-12(14(27)20-16(28)23(13)3)26(15)9-10-31-17-22-21-11(2)32-17/h12-13H,4-10H2,1-3H3,(H,20,27,28).
What are the key properties of ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate?
ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 78376742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).