N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide

C24H18N10OS — CID 46892598

IUPACN-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide
SMILESCc1nc(N)nc(-n2c(Nc3ccc(NC(=O)c4cccc5nsnc45)cc3)nc3ccccc32)n1
InChIInChI=1S/C24H18N10OS/c1-13-26-22(25)31-23(27-13)34-19-8-3-2-6-17(19)30-24(34)29-15-11-9-14(10-12-15)28-21(35)16-5-4-7-18-20(16)33-36-32-18/h2-12H,1H3,(H,28,35)(H,29,30)(H2,25,26,27,31)
InChIKeyVCSFLIWQAROZNU-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.10
Rot. Bonds5

About N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide

N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide (PubChem CID 46892598) has the molecular formula C24H18N10OS and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide
PubChem CID46892598
Molecular FormulaC24H18N10OS
Molecular Weight494.54 g/mol
Exact Mass494.14
IUPAC NameN-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide
SMILESCc1nc(N)nc(-n2c(Nc3ccc(NC(=O)c4cccc5nsnc45)cc3)nc3ccccc32)n1
InChIInChI=1S/C24H18N10OS/c1-13-26-22(25)31-23(27-13)34-19-8-3-2-6-17(19)30-24(34)29-15-11-9-14(10-12-15)28-21(35)16-5-4-7-18-20(16)33-36-32-18/h2-12H,1H3,(H,28,35)(H,29,30)(H2,25,26,27,31)
InChIKeyVCSFLIWQAROZNU-UHFFFAOYSA-N
XLogP4.10
TPSA149.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(4-methylphenyl)-2,1,3-benzothiadiazole-4-carboxamide
CID 42545444
N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 46893353
3-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]benzonitrile
CID 46892463
1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1-methylpyrazol-4-yl)benzimidazol-2-amine
CID 67979800
1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-1,2,4-triazol-5-yl)benzimidazol-2-amine
CID 54582917
N-[3-(pyrazol-1-ylmethyl)phenyl]-2,1,3-benzothiadiazole-4-carboxamide
CID 42545419
6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 77050703
N-(4-hydroxyphenyl)-1-methylbenzimidazole-2-carboxamide
CID 110469047
N-(2,1,3-benzothiadiazol-4-yl)-2-methoxybenzamide
CID 711890
2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 46268011
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122317139
5-amino-2-fluoro-N-[4-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]benzamide
CID 174549252

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide (CID 46892598) is N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide is Cc1nc(N)nc(-n2c(Nc3ccc(NC(=O)c4cccc5nsnc45)cc3)nc3ccccc32)n1.
What is the InChIKey of N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide?
The InChIKey is VCSFLIWQAROZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N10OS/c1-13-26-22(25)31-23(27-13)34-19-8-3-2-6-17(19)30-24(34)29-15-11-9-14(10-12-15)28-21(35)16-5-4-7-18-20(16)33-36-32-18/h2-12H,1H3,(H,28,35)(H,29,30)(H2,25,26,27,31).
What are the key properties of N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide?
N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-carboxamide is sourced from PubChem (CID 46892598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).