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

C16H21N7O3S — CID 47780396

IUPAC3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCC(CC)c1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C16H21N7O3S/c1-4-8(5-2)14-21-22-15(27-14)19-10(24)7-6-9-17-11-12(18-9)23(3)16(26)20-13(11)25/h8H,4-7H2,1-3H3,(H,17,18)(H,19,22,24)(H,20,25,26)
InChIKeyPSJHYCRMEBJBAU-UHFFFAOYSA-N
MW391.46 g/mol
LogP1.28
Rot. Bonds7

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

3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 47780396) has the molecular formula C16H21N7O3S and a molecular weight of 391.46 g/mol. Its IUPAC name is 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID47780396
Molecular FormulaC16H21N7O3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Name3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCC(CC)c1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C16H21N7O3S/c1-4-8(5-2)14-21-22-15(27-14)19-10(24)7-6-9-17-11-12(18-9)23(3)16(26)20-13(11)25/h8H,4-7H2,1-3H3,(H,17,18)(H,19,22,24)(H,20,25,26)
InChIKeyPSJHYCRMEBJBAU-UHFFFAOYSA-N
XLogP1.28
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 47780396) is 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide is CCC(CC)c1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)s1.
What is the InChIKey of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is PSJHYCRMEBJBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3S/c1-4-8(5-2)14-21-22-15(27-14)19-10(24)7-6-9-17-11-12(18-9)23(3)16(26)20-13(11)25/h8H,4-7H2,1-3H3,(H,17,18)(H,19,22,24)(H,20,25,26).
What are the key properties of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide?
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 391.46 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 47780396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).