[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate

C18H21N5O4S — CID 4197324

IUPAC[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate
SMILESCn1c(=O)c2[nH]c(N3CCCC(COC(=O)c4cccs4)C3)nc2n(C)c1=O
InChIInChI=1S/C18H21N5O4S/c1-21-14-13(15(24)22(2)18(21)26)19-17(20-14)23-7-3-5-11(9-23)10-27-16(25)12-6-4-8-28-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20)
InChIKeyQKCJUCGQQPPYNU-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.10
Rot. Bonds4

About [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate

[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate (PubChem CID 4197324) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate
PubChem CID4197324
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate
SMILESCn1c(=O)c2[nH]c(N3CCCC(COC(=O)c4cccs4)C3)nc2n(C)c1=O
InChIInChI=1S/C18H21N5O4S/c1-21-14-13(15(24)22(2)18(21)26)19-17(20-14)23-7-3-5-11(9-23)10-27-16(25)12-6-4-8-28-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20)
InChIKeyQKCJUCGQQPPYNU-UHFFFAOYSA-N
XLogP1.10
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate?
The IUPAC name of [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate (CID 4197324) is [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate?
The canonical SMILES for [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate is Cn1c(=O)c2[nH]c(N3CCCC(COC(=O)c4cccs4)C3)nc2n(C)c1=O.
What is the InChIKey of [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate?
The InChIKey is QKCJUCGQQPPYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-21-14-13(15(24)22(2)18(21)26)19-17(20-14)23-7-3-5-11(9-23)10-27-16(25)12-6-4-8-28-12/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate?
[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidin-3-yl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 4197324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).