4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine

C25H21N5S — CID 53248911

IUPAC4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccnc(-c4cnn(Cc5ccccc5)c4)c3)cs2)c1
InChIInChI=1S/C25H21N5S/c1-18-6-5-9-22(12-18)28-25-29-24(17-31-25)20-10-11-26-23(13-20)21-14-27-30(16-21)15-19-7-3-2-4-8-19/h2-14,16-17H,15H2,1H3,(H,28,29)
InChIKeyNWKQXEBORYJBRB-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.17
Rot. Bonds6

About 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine

4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 53248911) has the molecular formula C25H21N5S and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine
PubChem CID53248911
Molecular FormulaC25H21N5S
Molecular Weight423.55 g/mol
Exact Mass423.15
IUPAC Name4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nc(-c3ccnc(-c4cnn(Cc5ccccc5)c4)c3)cs2)c1
InChIInChI=1S/C25H21N5S/c1-18-6-5-9-22(12-18)28-25-29-24(17-31-25)20-10-11-26-23(13-20)21-14-27-30(16-21)15-19-7-3-2-4-8-19/h2-14,16-17H,15H2,1H3,(H,28,29)
InChIKeyNWKQXEBORYJBRB-UHFFFAOYSA-N
XLogP6.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine (CID 53248911) is 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine is Cc1cccc(Nc2nc(-c3ccnc(-c4cnn(Cc5ccccc5)c4)c3)cs2)c1.
What is the InChIKey of 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is NWKQXEBORYJBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5S/c1-18-6-5-9-22(12-18)28-25-29-24(17-31-25)20-10-11-26-23(13-20)21-14-27-30(16-21)15-19-7-3-2-4-8-19/h2-14,16-17H,15H2,1H3,(H,28,29).
What are the key properties of 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine?
4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 423.55 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzylpyrazol-4-yl)-4-pyridinyl]-N-(3-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 53248911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).