3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

C13H17N5O3S — CID 8832631

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)CCn2[nH]c(=O)ccc2=O)s1
InChIInChI=1S/C13H17N5O3S/c1-8(2)7-11-15-16-13(22-11)14-9(19)5-6-18-12(21)4-3-10(20)17-18/h3-4,8H,5-7H2,1-2H3,(H,17,20)(H,14,16,19)
InChIKeyQAFVMNMQLDYFIX-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.62
Rot. Bonds6

About 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 8832631) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID8832631
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)CCn2[nH]c(=O)ccc2=O)s1
InChIInChI=1S/C13H17N5O3S/c1-8(2)7-11-15-16-13(22-11)14-9(19)5-6-18-12(21)4-3-10(20)17-18/h3-4,8H,5-7H2,1-2H3,(H,17,20)(H,14,16,19)
InChIKeyQAFVMNMQLDYFIX-UHFFFAOYSA-N
XLogP0.62
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 8832631) is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)Cc1nnc(NC(=O)CCn2[nH]c(=O)ccc2=O)s1.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is QAFVMNMQLDYFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-8(2)7-11-15-16-13(22-11)14-9(19)5-6-18-12(21)4-3-10(20)17-18/h3-4,8H,5-7H2,1-2H3,(H,17,20)(H,14,16,19).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 323.38 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 8832631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).