N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

C19H14N6OS2 — CID 23973172

IUPACN-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
SMILESO=C(CCSc1nnc2c(n1)[nH]c1ccccc12)Nc1nc2ccccc2s1
InChIInChI=1S/C19H14N6OS2/c26-15(22-18-21-13-7-3-4-8-14(13)28-18)9-10-27-19-23-17-16(24-25-19)11-5-1-2-6-12(11)20-17/h1-8H,9-10H2,(H,20,23,25)(H,21,22,26)
InChIKeyMXGBXYGOUHHIDD-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.24
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (PubChem CID 23973172) has the molecular formula C19H14N6OS2 and a molecular weight of 406.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
PubChem CID23973172
Molecular FormulaC19H14N6OS2
Molecular Weight406.50 g/mol
Exact Mass406.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
SMILESO=C(CCSc1nnc2c(n1)[nH]c1ccccc12)Nc1nc2ccccc2s1
InChIInChI=1S/C19H14N6OS2/c26-15(22-18-21-13-7-3-4-8-14(13)28-18)9-10-27-19-23-17-16(24-25-19)11-5-1-2-6-12(11)20-17/h1-8H,9-10H2,(H,20,23,25)(H,21,22,26)
InChIKeyMXGBXYGOUHHIDD-UHFFFAOYSA-N
XLogP4.24
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973150
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973151
N-(1,3-benzothiazol-2-yl)-4-(2-quinolin-2-yl-1H-indol-3-yl)butanamide
CID 18846883
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23772457
N-cyclopentyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6401573
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-cycloheptyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6409102
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894357
N-(4-acetylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 5285507
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
CID 16816466

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (CID 23973172) is N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is O=C(CCSc1nnc2c(n1)[nH]c1ccccc12)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The InChIKey is MXGBXYGOUHHIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6OS2/c26-15(22-18-21-13-7-3-4-8-14(13)28-18)9-10-27-19-23-17-16(24-25-19)11-5-1-2-6-12(11)20-17/h1-8H,9-10H2,(H,20,23,25)(H,21,22,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide has a molecular weight of 406.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is sourced from PubChem (CID 23973172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).