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

C16H21N7O3S — CID 47780393

IUPAC3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCCc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C16H21N7O3S/c1-3-4-5-6-11-21-22-15(27-11)19-10(24)8-7-9-17-12-13(18-9)23(2)16(26)20-14(12)25/h3-8H2,1-2H3,(H,17,18)(H,19,22,24)(H,20,25,26)
InChIKeyXMMWDSBJBWLQRN-UHFFFAOYSA-N
MW391.46 g/mol
LogP1.11
Rot. Bonds8

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

3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 47780393) 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-pentyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID47780393
Molecular FormulaC16H21N7O3S
Molecular Weight391.46 g/mol
Exact Mass391.14
IUPAC Name3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCCCc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C16H21N7O3S/c1-3-4-5-6-11-21-22-15(27-11)19-10(24)8-7-9-17-12-13(18-9)23(2)16(26)20-14(12)25/h3-8H2,1-2H3,(H,17,18)(H,19,22,24)(H,20,25,26)
InChIKeyXMMWDSBJBWLQRN-UHFFFAOYSA-N
XLogP1.11
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide (CID 47780393) is 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-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-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide is CCCCCc1nnc(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-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is XMMWDSBJBWLQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3S/c1-3-4-5-6-11-21-22-15(27-11)19-10(24)8-7-9-17-12-13(18-9)23(2)16(26)20-14(12)25/h3-8H2,1-2H3,(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-pentyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 391.46 g/mol, XLogP of 1.11, 8 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-pentyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 47780393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).