2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C20H19N7O3S3 — CID 121315848

IUPAC2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)s2)nnc1-c1cccnc1
InChIInChI=1S/C20H19N7O3S3/c1-3-27-17(14-5-4-10-21-11-14)23-26-20(27)31-12-16(28)22-19-25-24-18(32-19)13-6-8-15(9-7-13)33(2,29)30/h4-11H,3,12H2,1-2H3,(H,22,25,28)
InChIKeyKBARLMSKOPFIES-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.01
Rot. Bonds8

About 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 121315848) has the molecular formula C20H19N7O3S3 and a molecular weight of 501.62 g/mol. Its IUPAC name is 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID121315848
Molecular FormulaC20H19N7O3S3
Molecular Weight501.62 g/mol
Exact Mass501.07
IUPAC Name2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)s2)nnc1-c1cccnc1
InChIInChI=1S/C20H19N7O3S3/c1-3-27-17(14-5-4-10-21-11-14)23-26-20(27)31-12-16(28)22-19-25-24-18(32-19)13-6-8-15(9-7-13)33(2,29)30/h4-11H,3,12H2,1-2H3,(H,22,25,28)
InChIKeyKBARLMSKOPFIES-UHFFFAOYSA-N
XLogP3.01
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3181256
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 17303588
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3177769
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17262883
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethynylphenyl)acetamide
CID 126626347
1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
2-[[4-ethyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3171999
N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662166
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1373488
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 78793344
2-[[4-(4-methylphenyl)sulfonyl-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006467

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 121315848) is 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is CCn1c(SCC(=O)Nc2nnc(-c3ccc(S(C)(=O)=O)cc3)s2)nnc1-c1cccnc1.
What is the InChIKey of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KBARLMSKOPFIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3S3/c1-3-27-17(14-5-4-10-21-11-14)23-26-20(27)31-12-16(28)22-19-25-24-18(32-19)13-6-8-15(9-7-13)33(2,29)30/h4-11H,3,12H2,1-2H3,(H,22,25,28).
What are the key properties of 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 501.62 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 121315848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).