3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C21H22N6OS — CID 67521852

IUPAC3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCOc1cccc2sc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc12
InChIInChI=1S/C21H22N6OS/c1-28-17-3-2-4-18-19(17)26-21(29-18)16-9-13(10-24-20(16)22)14-11-25-27(12-14)15-5-7-23-8-6-15/h2-4,9-12,15,23H,5-8H2,1H3,(H2,22,24)
InChIKeyZRMAFVUZLCJKLQ-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.74
Rot. Bonds4

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

3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 67521852) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID67521852
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCOc1cccc2sc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc12
InChIInChI=1S/C21H22N6OS/c1-28-17-3-2-4-18-19(17)26-21(29-18)16-9-13(10-24-20(16)22)14-11-25-27(12-14)15-5-7-23-8-6-15/h2-4,9-12,15,23H,5-8H2,1H3,(H2,22,24)
InChIKeyZRMAFVUZLCJKLQ-UHFFFAOYSA-N
XLogP3.74
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 67521852) is 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is COc1cccc2sc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc12.
What is the InChIKey of 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is ZRMAFVUZLCJKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-28-17-3-2-4-18-19(17)26-21(29-18)16-9-13(10-24-20(16)22)14-11-25-27(12-14)15-5-7-23-8-6-15/h2-4,9-12,15,23H,5-8H2,1H3,(H2,22,24).
What are the key properties of 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 406.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-1,3-benzothiazol-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 67521852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).