N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C17H18N6O3S3 — CID 24980744

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCSc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1
InChIInChI=1S/C17H18N6O3S3/c1-22(11(24)9-28-17-21-20-16(27-2)29-17)12-13(18)23(15(26)19-14(12)25)8-10-6-4-3-5-7-10/h3-7H,8-9,18H2,1-2H3,(H,19,25,26)
InChIKeyZHDRBISGDGBRPI-UHFFFAOYSA-N
MW450.57 g/mol
LogP1.50
Rot. Bonds7

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 24980744) has the molecular formula C17H18N6O3S3 and a molecular weight of 450.57 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID24980744
Molecular FormulaC17H18N6O3S3
Molecular Weight450.57 g/mol
Exact Mass450.06
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCSc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1
InChIInChI=1S/C17H18N6O3S3/c1-22(11(24)9-28-17-21-20-16(27-2)29-17)12-13(18)23(15(26)19-14(12)25)8-10-6-4-3-5-7-10/h3-7H,8-9,18H2,1-2H3,(H,19,25,26)
InChIKeyZHDRBISGDGBRPI-UHFFFAOYSA-N
XLogP1.50
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 24980744) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CSc1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is ZHDRBISGDGBRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S3/c1-22(11(24)9-28-17-21-20-16(27-2)29-17)12-13(18)23(15(26)19-14(12)25)8-10-6-4-3-5-7-10/h3-7H,8-9,18H2,1-2H3,(H,19,25,26).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 450.57 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 24980744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).