2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C20H20N8O4S2 — CID 3268139

IUPAC2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(OC)c2)s1
InChIInChI=1S/C20H20N8O4S2/c1-3-17-25-26-19(34-17)23-16(30)10-33-20-27-24-14(7-11-8-15(29)22-18(31)21-11)28(20)12-5-4-6-13(9-12)32-2/h4-6,8-9H,3,7,10H2,1-2H3,(H,23,26,30)(H2,21,22,29,31)
InChIKeyFYSXOMVDOMKSQP-UHFFFAOYSA-N
MW500.57 g/mol
LogP1.39
Rot. Bonds9

About 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 3268139) has the molecular formula C20H20N8O4S2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID3268139
Molecular FormulaC20H20N8O4S2
Molecular Weight500.57 g/mol
Exact Mass500.10
IUPAC Name2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(OC)c2)s1
InChIInChI=1S/C20H20N8O4S2/c1-3-17-25-26-19(34-17)23-16(30)10-33-20-27-24-14(7-11-8-15(29)22-18(31)21-11)28(20)12-5-4-6-13(9-12)32-2/h4-6,8-9H,3,7,10H2,1-2H3,(H,23,26,30)(H2,21,22,29,31)
InChIKeyFYSXOMVDOMKSQP-UHFFFAOYSA-N
XLogP1.39
TPSA160.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 3268139) is 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is CCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[nH]c(=O)[nH]3)n2-c2cccc(OC)c2)s1.
What is the InChIKey of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is FYSXOMVDOMKSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O4S2/c1-3-17-25-26-19(34-17)23-16(30)10-33-20-27-24-14(7-11-8-15(29)22-18(31)21-11)28(20)12-5-4-6-13(9-12)32-2/h4-6,8-9H,3,7,10H2,1-2H3,(H,23,26,30)(H2,21,22,29,31).
What are the key properties of 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 500.57 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 3268139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).