N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

C17H18N6O3S2 — CID 2124166

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESCCN(C(=O)CSc1nncs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N6O3S2/c1-2-22(12(24)9-27-17-21-19-10-28-17)13-14(18)23(16(26)20-15(13)25)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,18H2,1H3,(H,20,25,26)
InChIKeyJXGUUFPOKPTSFJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.16
Rot. Bonds7

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 2124166) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID2124166
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESCCN(C(=O)CSc1nncs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C17H18N6O3S2/c1-2-22(12(24)9-27-17-21-19-10-28-17)13-14(18)23(16(26)20-15(13)25)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,18H2,1H3,(H,20,25,26)
InChIKeyJXGUUFPOKPTSFJ-UHFFFAOYSA-N
XLogP1.16
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 2124166) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is CCN(C(=O)CSc1nncs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is JXGUUFPOKPTSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-2-22(12(24)9-27-17-21-19-10-28-17)13-14(18)23(16(26)20-15(13)25)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,18H2,1H3,(H,20,25,26).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 418.50 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 2124166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).