N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide

C22H20N6OS2 — CID 3227435

IUPACN-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12
InChIInChI=1S/C22H20N6OS2/c1-22(2,3)19-23-14-9-5-4-8-13(14)18-26-27-21(28(18)19)30-12-17(29)25-20-24-15-10-6-7-11-16(15)31-20/h4-11H,12H2,1-3H3,(H,24,25,29)
InChIKeyJSFJGQDDHVRIDM-UHFFFAOYSA-N
MW448.58 g/mol
LogP4.92
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide (PubChem CID 3227435) has the molecular formula C22H20N6OS2 and a molecular weight of 448.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
PubChem CID3227435
Molecular FormulaC22H20N6OS2
Molecular Weight448.58 g/mol
Exact Mass448.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12
InChIInChI=1S/C22H20N6OS2/c1-22(2,3)19-23-14-9-5-4-8-13(14)18-26-27-21(28(18)19)30-12-17(29)25-20-24-15-10-6-7-11-16(15)31-20/h4-11H,12H2,1-3H3,(H,24,25,29)
InChIKeyJSFJGQDDHVRIDM-UHFFFAOYSA-N
XLogP4.92
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide (CID 3227435) is N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide is CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3nc4ccccc4s3)n12.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide?
The InChIKey is JSFJGQDDHVRIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS2/c1-22(2,3)19-23-14-9-5-4-8-13(14)18-26-27-21(28(18)19)30-12-17(29)25-20-24-15-10-6-7-11-16(15)31-20/h4-11H,12H2,1-3H3,(H,24,25,29).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide has a molecular weight of 448.58 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3227435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).