N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine

C24H29N7OS — CID 70927512

IUPACN-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(C)cc(NCCN(C)C)cc4C)n3)nc2c1
InChIInChI=1S/C24H29N7OS/c1-15-10-17(25-8-9-31(3)4)11-16(2)23(15)20-13-27-30-24(29-20)26-14-22-28-19-12-18(32-5)6-7-21(19)33-22/h6-7,10-13,25H,8-9,14H2,1-5H3,(H,26,29,30)
InChIKeyFYNHZCLHYYFZCO-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.36
Rot. Bonds9

About N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine

N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 70927512) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID70927512
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC NameN-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc2sc(CNc3nncc(-c4c(C)cc(NCCN(C)C)cc4C)n3)nc2c1
InChIInChI=1S/C24H29N7OS/c1-15-10-17(25-8-9-31(3)4)11-16(2)23(15)20-13-27-30-24(29-20)26-14-22-28-19-12-18(32-5)6-7-21(19)33-22/h6-7,10-13,25H,8-9,14H2,1-5H3,(H,26,29,30)
InChIKeyFYNHZCLHYYFZCO-UHFFFAOYSA-N
XLogP4.36
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine (CID 70927512) is N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine is COc1ccc2sc(CNc3nncc(-c4c(C)cc(NCCN(C)C)cc4C)n3)nc2c1.
What is the InChIKey of N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is FYNHZCLHYYFZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-15-10-17(25-8-9-31(3)4)11-16(2)23(15)20-13-27-30-24(29-20)26-14-22-28-19-12-18(32-5)6-7-21(19)33-22/h6-7,10-13,25H,8-9,14H2,1-5H3,(H,26,29,30).
What are the key properties of N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine?
N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 463.61 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methylamino]-1,2,4-triazin-5-yl]-3,5-dimethylphenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 70927512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).