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

C21H16N6OS2 — CID 23973150

IUPACN-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
SMILESO=C(CCSc1nnc2c(n1)[nH]c1ccccc12)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H16N6OS2/c28-17(24-20-23-16(12-30-20)13-6-2-1-3-7-13)10-11-29-21-25-19-18(26-27-21)14-8-4-5-9-15(14)22-19/h1-9,12H,10-11H2,(H,22,25,27)(H,23,24,28)
InChIKeyKJBSVNVXCRKSMJ-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.75
Rot. Bonds6

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

N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (PubChem CID 23973150) has the molecular formula C21H16N6OS2 and a molecular weight of 432.53 g/mol. Its IUPAC name is N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
PubChem CID23973150
Molecular FormulaC21H16N6OS2
Molecular Weight432.53 g/mol
Exact Mass432.08
IUPAC NameN-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
SMILESO=C(CCSc1nnc2c(n1)[nH]c1ccccc12)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H16N6OS2/c28-17(24-20-23-16(12-30-20)13-6-2-1-3-7-13)10-11-29-21-25-19-18(26-27-21)14-8-4-5-9-15(14)22-19/h1-9,12H,10-11H2,(H,22,25,27)(H,23,24,28)
InChIKeyKJBSVNVXCRKSMJ-UHFFFAOYSA-N
XLogP4.75
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973172
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704
4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide
CID 23861416
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6415050
N-(4-phenyl-1,3-thiazol-2-yl)-3-quinolin-2-ylsulfanylpropanamide
CID 39765830
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
3-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 23945093
3-[[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 23745934
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 46304999
N-(4-phenyl-1,3-thiazol-2-yl)-3-(4,6,8-trimethylquinolin-2-yl)sulfanylpropanamide
CID 39767170

Frequently Asked Questions

What is the IUPAC name of N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The IUPAC name of N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (CID 23973150) is N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is O=C(CCSc1nnc2c(n1)[nH]c1ccccc12)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The InChIKey is KJBSVNVXCRKSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS2/c28-17(24-20-23-16(12-30-20)13-6-2-1-3-7-13)10-11-29-21-25-19-18(26-27-21)14-8-4-5-9-15(14)22-19/h1-9,12H,10-11H2,(H,22,25,27)(H,23,24,28).
What are the key properties of N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide has a molecular weight of 432.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is sourced from PubChem (CID 23973150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).