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

C21H18N8O3S3 — CID 25035615

IUPACN-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nnc4c(n3)[nH]c3ccccc34)cc2)s1
InChIInChI=1S/C21H18N8O3S3/c1-11(33-20-24-18-17(26-27-20)15-5-3-4-6-16(15)23-18)19(30)22-13-7-9-14(10-8-13)35(31,32)29-21-28-25-12(2)34-21/h3-11H,1-2H3,(H,22,30)(H,28,29)(H,23,24,27)
InChIKeyLDZLETRRGPNPKZ-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.59
Rot. Bonds7

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

N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (PubChem CID 25035615) has the molecular formula C21H18N8O3S3 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
PubChem CID25035615
Molecular FormulaC21H18N8O3S3
Molecular Weight526.63 g/mol
Exact Mass526.07
IUPAC NameN-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
SMILESCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nnc4c(n3)[nH]c3ccccc34)cc2)s1
InChIInChI=1S/C21H18N8O3S3/c1-11(33-20-24-18-17(26-27-20)15-5-3-4-6-16(15)23-18)19(30)22-13-7-9-14(10-8-13)35(31,32)29-21-28-25-12(2)34-21/h3-11H,1-2H3,(H,22,30)(H,28,29)(H,23,24,27)
InChIKeyLDZLETRRGPNPKZ-UHFFFAOYSA-N
XLogP3.59
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 25049190
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25043272
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23998335
(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25035613
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25038020
N-(3,5-dimethoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23858747
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25036410
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589
N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 43816909
(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 51389170
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23772457

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The IUPAC name of N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide (CID 25035615) is N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide.
What is the SMILES notation for N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The canonical SMILES for N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)C(C)Sc3nnc4c(n3)[nH]c3ccccc34)cc2)s1.
What is the InChIKey of N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
The InChIKey is LDZLETRRGPNPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O3S3/c1-11(33-20-24-18-17(26-27-20)15-5-3-4-6-16(15)23-18)19(30)22-13-7-9-14(10-8-13)35(31,32)29-21-28-25-12(2)34-21/h3-11H,1-2H3,(H,22,30)(H,28,29)(H,23,24,27).
What are the key properties of N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide?
N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide has a molecular weight of 526.63 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide is sourced from PubChem (CID 25035615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).