2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C22H21N5O2S2 — CID 651271

IUPAC2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)sc2c1
InChIInChI=1S/C22H21N5O2S2/c1-22(2)11-13-6-4-5-7-15(13)19-25-26-21(27(19)22)30-12-18(28)24-20-23-16-9-8-14(29-3)10-17(16)31-20/h4-10H,11-12H2,1-3H3,(H,23,24,28)
InChIKeyNULBDUOIVXWGQS-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.59
Rot. Bonds5

About 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 651271) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID651271
Molecular FormulaC22H21N5O2S2
Molecular Weight451.58 g/mol
Exact Mass451.11
IUPAC Name2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)sc2c1
InChIInChI=1S/C22H21N5O2S2/c1-22(2)11-13-6-4-5-7-15(13)19-25-26-21(27(19)22)30-12-18(28)24-20-23-16-9-8-14(29-3)10-17(16)31-20/h4-10H,11-12H2,1-3H3,(H,23,24,28)
InChIKeyNULBDUOIVXWGQS-UHFFFAOYSA-N
XLogP4.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 651271) is 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)sc2c1.
What is the InChIKey of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NULBDUOIVXWGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-22(2)11-13-6-4-5-7-15(13)19-25-26-21(27(19)22)30-12-18(28)24-20-23-16-9-8-14(29-3)10-17(16)31-20/h4-10H,11-12H2,1-3H3,(H,23,24,28).
What are the key properties of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 451.58 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 651271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).