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

C23H16N6OS3 — CID 3227461

IUPACN-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2c3ccccc3nc(Cc3cccs3)n12)Nc1nc2ccccc2s1
InChIInChI=1S/C23H16N6OS3/c30-20(26-22-25-17-9-3-4-10-18(17)33-22)13-32-23-28-27-21-15-7-1-2-8-16(15)24-19(29(21)23)12-14-6-5-11-31-14/h1-11H,12-13H2,(H,25,26,30)
InChIKeyGDQTYOTUXVWGNC-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.27
Rot. Bonds6

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

N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide (PubChem CID 3227461) has the molecular formula C23H16N6OS3 and a molecular weight of 488.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
PubChem CID3227461
Molecular FormulaC23H16N6OS3
Molecular Weight488.62 g/mol
Exact Mass488.05
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2c3ccccc3nc(Cc3cccs3)n12)Nc1nc2ccccc2s1
InChIInChI=1S/C23H16N6OS3/c30-20(26-22-25-17-9-3-4-10-18(17)33-22)13-32-23-28-27-21-15-7-1-2-8-16(15)24-19(29(21)23)12-14-6-5-11-31-14/h1-11H,12-13H2,(H,25,26,30)
InChIKeyGDQTYOTUXVWGNC-UHFFFAOYSA-N
XLogP5.27
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725459
N-(1,3-benzothiazol-2-yl)-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1374112
N-(1,3-benzothiazol-2-yl)-3-thiophen-2-ylpropanamide
CID 8571563
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-tert-butylacetamide
CID 1430983
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 43817136
2-[(5-benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-N-propylacetamide
CID 43817135
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2707127
2-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333504
2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 17076762
N-(1,3-benzothiazol-2-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 39765940
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2381090

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide (CID 3227461) is N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[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-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide is O=C(CSc1nnc2c3ccccc3nc(Cc3cccs3)n12)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?
The InChIKey is GDQTYOTUXVWGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6OS3/c30-20(26-22-25-17-9-3-4-10-18(17)33-22)13-32-23-28-27-21-15-7-1-2-8-16(15)24-19(29(21)23)12-14-6-5-11-31-14/h1-11H,12-13H2,(H,25,26,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3227461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).