4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile

C22H21N7S — CID 118633008

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCn1cnc2cc(-c3sc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)cnc21
InChIInChI=1S/C22H21N7S/c1-28-13-26-18-10-16(12-25-21(18)28)20-19(15-4-2-14(11-23)3-5-15)27-22(30-20)29-8-6-17(24)7-9-29/h2-5,10,12-13,17H,6-9,24H2,1H3
InChIKeyHVAAKYTYLKMURM-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.56
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 118633008) has the molecular formula C22H21N7S and a molecular weight of 415.53 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID118633008
Molecular FormulaC22H21N7S
Molecular Weight415.53 g/mol
Exact Mass415.16
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile
SMILESCn1cnc2cc(-c3sc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)cnc21
InChIInChI=1S/C22H21N7S/c1-28-13-26-18-10-16(12-25-21(18)28)20-19(15-4-2-14(11-23)3-5-15)27-22(30-20)29-8-6-17(24)7-9-29/h2-5,10,12-13,17H,6-9,24H2,1H3
InChIKeyHVAAKYTYLKMURM-UHFFFAOYSA-N
XLogP3.56
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile (CID 118633008) is 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile is Cn1cnc2cc(-c3sc(N4CCC(N)CC4)nc3-c3ccc(C#N)cc3)cnc21.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is HVAAKYTYLKMURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7S/c1-28-13-26-18-10-16(12-25-21(18)28)20-19(15-4-2-14(11-23)3-5-15)27-22(30-20)29-8-6-17(24)7-9-29/h2-5,10,12-13,17H,6-9,24H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 415.53 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 118633008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).