N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine

C25H27N5S — CID 142338325

IUPACN-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine
SMILESCC1CCCCC1Nc1nc2ccc(CNc3cncc(-c4ccccc4)n3)cc2s1
InChIInChI=1S/C25H27N5S/c1-17-7-5-6-10-20(17)29-25-30-21-12-11-18(13-23(21)31-25)14-27-24-16-26-15-22(28-24)19-8-3-2-4-9-19/h2-4,8-9,11-13,15-17,20H,5-7,10,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyZJZKDSBHUDDZFU-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.36
Rot. Bonds6

About N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine

N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine (PubChem CID 142338325) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine
PubChem CID142338325
Molecular FormulaC25H27N5S
Molecular Weight429.59 g/mol
Exact Mass429.20
IUPAC NameN-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine
SMILESCC1CCCCC1Nc1nc2ccc(CNc3cncc(-c4ccccc4)n3)cc2s1
InChIInChI=1S/C25H27N5S/c1-17-7-5-6-10-20(17)29-25-30-21-12-11-18(13-23(21)31-25)14-27-24-16-26-15-22(28-24)19-8-3-2-4-9-19/h2-4,8-9,11-13,15-17,20H,5-7,10,14H2,1H3,(H,27,28)(H,29,30)
InChIKeyZJZKDSBHUDDZFU-UHFFFAOYSA-N
XLogP6.36
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine (CID 142338325) is N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine is CC1CCCCC1Nc1nc2ccc(CNc3cncc(-c4ccccc4)n3)cc2s1.
What is the InChIKey of N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZJZKDSBHUDDZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-17-7-5-6-10-20(17)29-25-30-21-12-11-18(13-23(21)31-25)14-27-24-16-26-15-22(28-24)19-8-3-2-4-9-19/h2-4,8-9,11-13,15-17,20H,5-7,10,14H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine?
N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 429.59 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-6-[[(6-phenylpyrazin-2-yl)amino]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 142338325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).