5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride

C25H25Cl2N7S — CID 67521274

IUPAC5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3cccnc3)c2s1
InChIInChI=1S/C25H23N7S.2ClH/c26-24-21(11-17(13-29-24)18-14-30-32(15-18)19-6-9-27-10-7-19)25-31-22-5-1-4-20(23(22)33-25)16-3-2-8-28-12-16;;/h1-5,8,11-15,19,27H,6-7,9-10H2,(H2,26,29);2*1H
InChIKeySAKFZSICBFXKOX-UHFFFAOYSA-N
MW526.50 g/mol
LogP5.63
Rot. Bonds4

About 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride

5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride (PubChem CID 67521274) has the molecular formula C25H25Cl2N7S and a molecular weight of 526.50 g/mol. Its IUPAC name is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride
PubChem CID67521274
Molecular FormulaC25H25Cl2N7S
Molecular Weight526.50 g/mol
Exact Mass525.13
IUPAC Name5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3cccnc3)c2s1
InChIInChI=1S/C25H23N7S.2ClH/c26-24-21(11-17(13-29-24)18-14-30-32(15-18)19-6-9-27-10-7-19)25-31-22-5-1-4-20(23(22)33-25)16-3-2-8-28-12-16;;/h1-5,8,11-15,19,27H,6-7,9-10H2,(H2,26,29);2*1H
InChIKeySAKFZSICBFXKOX-UHFFFAOYSA-N
XLogP5.63
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride?
The IUPAC name of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride (CID 67521274) is 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride.
What is the SMILES notation for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride?
The canonical SMILES for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride is Cl.Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3cccnc3)c2s1.
What is the InChIKey of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride?
The InChIKey is SAKFZSICBFXKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7S.2ClH/c26-24-21(11-17(13-29-24)18-14-30-32(15-18)19-6-9-27-10-7-19)25-31-22-5-1-4-20(23(22)33-25)16-3-2-8-28-12-16;;/h1-5,8,11-15,19,27H,6-7,9-10H2,(H2,26,29);2*1H.
What are the key properties of 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride?
5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride has a molecular weight of 526.50 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-piperidin-4-ylpyrazol-4-yl)-3-(7-pyridin-3-yl-1,3-benzothiazol-2-yl)pyridin-2-amine;dihydrochloride is sourced from PubChem (CID 67521274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).