4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile

C22H18N6S — CID 22032497

IUPAC4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
SMILESCc1[nH]ncc1-c1ccc2ncc(-c3ccc4nc(CCCC#N)sc4c3)n2c1
InChIInChI=1S/C22H18N6S/c1-14-17(11-25-27-14)16-6-8-21-24-12-19(28(21)13-16)15-5-7-18-20(10-15)29-22(26-18)4-2-3-9-23/h5-8,10-13H,2-4H2,1H3,(H,25,27)
InChIKeyTZQSNEMKFXXKQG-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.16
Rot. Bonds5

About 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile

4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile (PubChem CID 22032497) has the molecular formula C22H18N6S and a molecular weight of 398.50 g/mol. Its IUPAC name is 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
PubChem CID22032497
Molecular FormulaC22H18N6S
Molecular Weight398.50 g/mol
Exact Mass398.13
IUPAC Name4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile
SMILESCc1[nH]ncc1-c1ccc2ncc(-c3ccc4nc(CCCC#N)sc4c3)n2c1
InChIInChI=1S/C22H18N6S/c1-14-17(11-25-27-14)16-6-8-21-24-12-19(28(21)13-16)15-5-7-18-20(10-15)29-22(26-18)4-2-3-9-23/h5-8,10-13H,2-4H2,1H3,(H,25,27)
InChIKeyTZQSNEMKFXXKQG-UHFFFAOYSA-N
XLogP5.16
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The IUPAC name of 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile (CID 22032497) is 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile.
What is the SMILES notation for 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The canonical SMILES for 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile is Cc1[nH]ncc1-c1ccc2ncc(-c3ccc4nc(CCCC#N)sc4c3)n2c1.
What is the InChIKey of 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
The InChIKey is TZQSNEMKFXXKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6S/c1-14-17(11-25-27-14)16-6-8-21-24-12-19(28(21)13-16)15-5-7-18-20(10-15)29-22(26-18)4-2-3-9-23/h5-8,10-13H,2-4H2,1H3,(H,25,27).
What are the key properties of 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile?
4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile has a molecular weight of 398.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butanenitrile is sourced from PubChem (CID 22032497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).