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

C15H19N7O3S — CID 47841756

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCCCCc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C15H19N7O3S/c1-3-4-5-10-20-21-14(26-10)18-9(23)7-6-8-16-11-12(17-8)22(2)15(25)19-13(11)24/h3-7H2,1-2H3,(H,16,17)(H,18,21,23)(H,19,24,25)
InChIKeyZZXYRNWBTCQIRX-UHFFFAOYSA-N
MW377.43 g/mol
LogP0.72
Rot. Bonds7

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

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (PubChem CID 47841756) has the molecular formula C15H19N7O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
PubChem CID47841756
Molecular FormulaC15H19N7O3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCCCCc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)s1
InChIInChI=1S/C15H19N7O3S/c1-3-4-5-10-20-21-14(26-10)18-9(23)7-6-8-16-11-12(17-8)22(2)15(25)19-13(11)24/h3-7H2,1-2H3,(H,16,17)(H,18,21,23)(H,19,24,25)
InChIKeyZZXYRNWBTCQIRX-UHFFFAOYSA-N
XLogP0.72
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (CID 47841756) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is CCCCc1nnc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The InChIKey is ZZXYRNWBTCQIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O3S/c1-3-4-5-10-20-21-14(26-10)18-9(23)7-6-8-16-11-12(17-8)22(2)15(25)19-13(11)24/h3-7H2,1-2H3,(H,16,17)(H,18,21,23)(H,19,24,25).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide has a molecular weight of 377.43 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is sourced from PubChem (CID 47841756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).