4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile

C23H22N6S — CID 118633006

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCn1ccc2cc(-c3sc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)cnc21
InChIInChI=1S/C23H22N6S/c1-28-9-6-17-12-18(14-26-22(17)28)21-20(16-4-2-15(13-24)3-5-16)27-23(30-21)29-10-7-19(25)8-11-29/h2-6,9,12,14,19H,7-8,10-11,25H2,1H3
InChIKeyGBEJUPWOLJZFIG-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.16
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 118633006) has the molecular formula C23H22N6S and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID118633006
Molecular FormulaC23H22N6S
Molecular Weight414.54 g/mol
Exact Mass414.16
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCn1ccc2cc(-c3sc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)cnc21
InChIInChI=1S/C23H22N6S/c1-28-9-6-17-12-18(14-26-22(17)28)21-20(16-4-2-15(13-24)3-5-16)27-23(30-21)29-10-7-19(25)8-11-29/h2-6,9,12,14,19H,7-8,10-11,25H2,1H3
InChIKeyGBEJUPWOLJZFIG-UHFFFAOYSA-N
XLogP4.16
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile (CID 118633006) is 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile is Cn1ccc2cc(-c3sc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)cnc21.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is GBEJUPWOLJZFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6S/c1-28-9-6-17-12-18(14-26-22(17)28)21-20(16-4-2-15(13-24)3-5-16)27-23(30-21)29-10-7-19(25)8-11-29/h2-6,9,12,14,19H,7-8,10-11,25H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 414.54 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 118633006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).