N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine

C25H29N9S — CID 143803485

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(Nc3cccc(-c4nc5ccccc5s4)c3)nc(N3CCNCC3)n2)CC1
InChIInChI=1S/C25H29N9S/c1-32-13-15-34(16-14-32)25-30-23(29-24(31-25)33-11-9-26-10-12-33)27-19-6-4-5-18(17-19)22-28-20-7-2-3-8-21(20)35-22/h2-8,17,26H,9-16H2,1H3,(H,27,29,30,31)
InChIKeyOBHXZPFCQMSBOZ-UHFFFAOYSA-N
MW487.64 g/mol
LogP3.05
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine (PubChem CID 143803485) has the molecular formula C25H29N9S and a molecular weight of 487.64 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine
PubChem CID143803485
Molecular FormulaC25H29N9S
Molecular Weight487.64 g/mol
Exact Mass487.23
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(Nc3cccc(-c4nc5ccccc5s4)c3)nc(N3CCNCC3)n2)CC1
InChIInChI=1S/C25H29N9S/c1-32-13-15-34(16-14-32)25-30-23(29-24(31-25)33-11-9-26-10-12-33)27-19-6-4-5-18(17-19)22-28-20-7-2-3-8-21(20)35-22/h2-8,17,26H,9-16H2,1H3,(H,27,29,30,31)
InChIKeyOBHXZPFCQMSBOZ-UHFFFAOYSA-N
XLogP3.05
TPSA85.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine (CID 143803485) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine is CN1CCN(c2nc(Nc3cccc(-c4nc5ccccc5s4)c3)nc(N3CCNCC3)n2)CC1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is OBHXZPFCQMSBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9S/c1-32-13-15-34(16-14-32)25-30-23(29-24(31-25)33-11-9-26-10-12-33)27-19-6-4-5-18(17-19)22-28-20-7-2-3-8-21(20)35-22/h2-8,17,26H,9-16H2,1H3,(H,27,29,30,31).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 487.64 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(4-methylpiperazin-1-yl)-6-piperazin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 143803485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).