5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile

C22H22N6S — CID 67020598

IUPAC5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2ccc(CCCN3CCN(c4nccc5sncc45)CC3)cc12
InChIInChI=1S/C22H22N6S/c23-13-17-14-25-20-4-3-16(12-18(17)20)2-1-7-27-8-10-28(11-9-27)22-19-15-26-29-21(19)5-6-24-22/h3-6,12,14-15,25H,1-2,7-11H2
InChIKeyXAERXXXWJATVGI-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.80
Rot. Bonds5

About 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile

5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile (PubChem CID 67020598) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile
PubChem CID67020598
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile
SMILESN#Cc1c[nH]c2ccc(CCCN3CCN(c4nccc5sncc45)CC3)cc12
InChIInChI=1S/C22H22N6S/c23-13-17-14-25-20-4-3-16(12-18(17)20)2-1-7-27-8-10-28(11-9-27)22-19-15-26-29-21(19)5-6-24-22/h3-6,12,14-15,25H,1-2,7-11H2
InChIKeyXAERXXXWJATVGI-UHFFFAOYSA-N
XLogP3.80
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile?
The IUPAC name of 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile (CID 67020598) is 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile.
What is the SMILES notation for 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile?
The canonical SMILES for 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile is N#Cc1c[nH]c2ccc(CCCN3CCN(c4nccc5sncc45)CC3)cc12.
What is the InChIKey of 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile?
The InChIKey is XAERXXXWJATVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c23-13-17-14-25-20-4-3-16(12-18(17)20)2-1-7-27-8-10-28(11-9-27)22-19-15-26-29-21(19)5-6-24-22/h3-6,12,14-15,25H,1-2,7-11H2.
What are the key properties of 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile?
5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile has a molecular weight of 402.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-([1,2]thiazolo[4,5-c]pyridin-4-yl)piperazin-1-yl]propyl]-1H-indole-3-carbonitrile is sourced from PubChem (CID 67020598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).