1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile

C22H26N8S — CID 118178514

IUPAC1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile
SMILESCN1CCN(c2ccc(Nc3nccc4nc(N5CCCC(C#N)C5)sc34)nc2)CC1
InChIInChI=1S/C22H26N8S/c1-28-9-11-29(12-10-28)17-4-5-19(25-14-17)27-21-20-18(6-7-24-21)26-22(31-20)30-8-2-3-16(13-23)15-30/h4-7,14,16H,2-3,8-12,15H2,1H3,(H,24,25,27)
InChIKeyFBZXWIHGEODQCK-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.32
Rot. Bonds4

About 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile

1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile (PubChem CID 118178514) has the molecular formula C22H26N8S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile
PubChem CID118178514
Molecular FormulaC22H26N8S
Molecular Weight434.57 g/mol
Exact Mass434.20
IUPAC Name1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile
SMILESCN1CCN(c2ccc(Nc3nccc4nc(N5CCCC(C#N)C5)sc34)nc2)CC1
InChIInChI=1S/C22H26N8S/c1-28-9-11-29(12-10-28)17-4-5-19(25-14-17)27-21-20-18(6-7-24-21)26-22(31-20)30-8-2-3-16(13-23)15-30/h4-7,14,16H,2-3,8-12,15H2,1H3,(H,24,25,27)
InChIKeyFBZXWIHGEODQCK-UHFFFAOYSA-N
XLogP3.32
TPSA84.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile (CID 118178514) is 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile is CN1CCN(c2ccc(Nc3nccc4nc(N5CCCC(C#N)C5)sc34)nc2)CC1.
What is the InChIKey of 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile?
The InChIKey is FBZXWIHGEODQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8S/c1-28-9-11-29(12-10-28)17-4-5-19(25-14-17)27-21-20-18(6-7-24-21)26-22(31-20)30-8-2-3-16(13-23)15-30/h4-7,14,16H,2-3,8-12,15H2,1H3,(H,24,25,27).
What are the key properties of 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile?
1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile has a molecular weight of 434.57 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 118178514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).