3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide

C15H19N7O3S — CID 91949689

IUPAC3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)s1
InChIInChI=1S/C15H19N7O3S/c1-4-5-10-19-20-14(26-10)18-9(23)7-6-8-16-11-12(17-8)21(2)15(25)22(3)13(11)24/h4-7H2,1-3H3,(H,16,17)(H,18,20,23)
InChIKeyQFXBPQKEVGYJRK-UHFFFAOYSA-N
MW377.43 g/mol
LogP0.34
Rot. Bonds6

About 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide

3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 91949689) has the molecular formula C15H19N7O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID91949689
Molecular FormulaC15H19N7O3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC Name3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)s1
InChIInChI=1S/C15H19N7O3S/c1-4-5-10-19-20-14(26-10)18-9(23)7-6-8-16-11-12(17-8)21(2)15(25)22(3)13(11)24/h4-7H2,1-3H3,(H,16,17)(H,18,20,23)
InChIKeyQFXBPQKEVGYJRK-UHFFFAOYSA-N
XLogP0.34
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide (CID 91949689) is 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide is CCCc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)s1.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is QFXBPQKEVGYJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O3S/c1-4-5-10-19-20-14(26-10)18-9(23)7-6-8-16-11-12(17-8)21(2)15(25)22(3)13(11)24/h4-7H2,1-3H3,(H,16,17)(H,18,20,23).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 377.43 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 91949689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).