4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine

C22H18N6S — CID 44564747

IUPAC4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine
SMILESCc1cc(Nc2cc(Nc3ccc(-c4nc5ccccc5s4)cc3)ccn2)n[nH]1
InChIInChI=1S/C22H18N6S/c1-14-12-21(28-27-14)26-20-13-17(10-11-23-20)24-16-8-6-15(7-9-16)22-25-18-4-2-3-5-19(18)29-22/h2-13H,1H3,(H3,23,24,26,27,28)
InChIKeyMVXAWROAJALYHX-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.88
Rot. Bonds5

About 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine

4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine (PubChem CID 44564747) has the molecular formula C22H18N6S and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine
PubChem CID44564747
Molecular FormulaC22H18N6S
Molecular Weight398.50 g/mol
Exact Mass398.13
IUPAC Name4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine
SMILESCc1cc(Nc2cc(Nc3ccc(-c4nc5ccccc5s4)cc3)ccn2)n[nH]1
InChIInChI=1S/C22H18N6S/c1-14-12-21(28-27-14)26-20-13-17(10-11-23-20)24-16-8-6-15(7-9-16)22-25-18-4-2-3-5-19(18)29-22/h2-13H,1H3,(H3,23,24,26,27,28)
InChIKeyMVXAWROAJALYHX-UHFFFAOYSA-N
XLogP5.88
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine 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 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine?
The IUPAC name of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine (CID 44564747) is 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine.
What is the SMILES notation for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine?
The canonical SMILES for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine is Cc1cc(Nc2cc(Nc3ccc(-c4nc5ccccc5s4)cc3)ccn2)n[nH]1.
What is the InChIKey of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine?
The InChIKey is MVXAWROAJALYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6S/c1-14-12-21(28-27-14)26-20-13-17(10-11-23-20)24-16-8-6-15(7-9-16)22-25-18-4-2-3-5-19(18)29-22/h2-13H,1H3,(H3,23,24,26,27,28).
What are the key properties of 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine?
4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine has a molecular weight of 398.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-(5-methyl-1H-pyrazol-3-yl)pyridine-2,4-diamine is sourced from PubChem (CID 44564747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).