2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C20H26N6O2S2 — CID 44521956

IUPAC2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCn1c(SC)nnc1C1CCCN(CC(=O)Nc2nc3ccc(OC)cc3s2)C1
InChIInChI=1S/C20H26N6O2S2/c1-4-26-18(23-24-20(26)29-3)13-6-5-9-25(11-13)12-17(27)22-19-21-15-8-7-14(28-2)10-16(15)30-19/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,22,27)
InChIKeyJJJVMNJXTIFMOR-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.46
Rot. Bonds7

About 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 44521956) has the molecular formula C20H26N6O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID44521956
Molecular FormulaC20H26N6O2S2
Molecular Weight446.60 g/mol
Exact Mass446.16
IUPAC Name2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCn1c(SC)nnc1C1CCCN(CC(=O)Nc2nc3ccc(OC)cc3s2)C1
InChIInChI=1S/C20H26N6O2S2/c1-4-26-18(23-24-20(26)29-3)13-6-5-9-25(11-13)12-17(27)22-19-21-15-8-7-14(28-2)10-16(15)30-19/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,22,27)
InChIKeyJJJVMNJXTIFMOR-UHFFFAOYSA-N
XLogP3.46
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 44521956) is 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is CCn1c(SC)nnc1C1CCCN(CC(=O)Nc2nc3ccc(OC)cc3s2)C1.
What is the InChIKey of 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is JJJVMNJXTIFMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S2/c1-4-26-18(23-24-20(26)29-3)13-6-5-9-25(11-13)12-17(27)22-19-21-15-8-7-14(28-2)10-16(15)30-19/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,21,22,27).
What are the key properties of 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 446.60 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 44521956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).