3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

C13H17N5O3S — CID 17016043

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)CCn2ccc(=O)[nH]c2=O)s1
InChIInChI=1S/C13H17N5O3S/c1-8(2)7-11-16-17-12(22-11)14-9(19)3-5-18-6-4-10(20)15-13(18)21/h4,6,8H,3,5,7H2,1-2H3,(H,14,17,19)(H,15,20,21)
InChIKeyNDUFBHCGVNQQLM-UHFFFAOYSA-N
MW323.38 g/mol
LogP0.62
Rot. Bonds6

About 3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide

3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 17016043) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID17016043
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)Cc1nnc(NC(=O)CCn2ccc(=O)[nH]c2=O)s1
InChIInChI=1S/C13H17N5O3S/c1-8(2)7-11-16-17-12(22-11)14-9(19)3-5-18-6-4-10(20)15-13(18)21/h4,6,8H,3,5,7H2,1-2H3,(H,14,17,19)(H,15,20,21)
InChIKeyNDUFBHCGVNQQLM-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-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 17016043) is 3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)Cc1nnc(NC(=O)CCn2ccc(=O)[nH]c2=O)s1.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NDUFBHCGVNQQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-8(2)7-11-16-17-12(22-11)14-9(19)3-5-18-6-4-10(20)15-13(18)21/h4,6,8H,3,5,7H2,1-2H3,(H,14,17,19)(H,15,20,21).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide?
3-(2,4-dioxopyrimidin-1-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-(2,4-dioxopyrimidin-1-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 17016043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).