(4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile

C23H20N6OS — CID 71017545

IUPAC(4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile
SMILESCc1nn(C)cc1-c1ccc2ncc(-c3ccc4nc([C@@H](O)CCC#N)sc4c3)n2c1
InChIInChI=1S/C23H20N6OS/c1-14-17(13-28(2)27-14)16-6-8-22-25-11-19(29(22)12-16)15-5-7-18-21(10-15)31-23(26-18)20(30)4-3-9-24/h5-8,10-13,20,30H,3-4H2,1-2H3/t20-/m0/s1
InChIKeyWVODIIPTXIKDGX-FQEVSTJZSA-N
MW428.52 g/mol
LogP4.66
Rot. Bonds5

About (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile

(4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile (PubChem CID 71017545) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile.

Molecular Properties

Compound Name(4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile
PubChem CID71017545
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name(4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile
SMILESCc1nn(C)cc1-c1ccc2ncc(-c3ccc4nc([C@@H](O)CCC#N)sc4c3)n2c1
InChIInChI=1S/C23H20N6OS/c1-14-17(13-28(2)27-14)16-6-8-22-25-11-19(29(22)12-16)15-5-7-18-21(10-15)31-23(26-18)20(30)4-3-9-24/h5-8,10-13,20,30H,3-4H2,1-2H3/t20-/m0/s1
InChIKeyWVODIIPTXIKDGX-FQEVSTJZSA-N
XLogP4.66
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile?
The IUPAC name of (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile (CID 71017545) is (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile.
What is the SMILES notation for (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile?
The canonical SMILES for (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile is Cc1nn(C)cc1-c1ccc2ncc(-c3ccc4nc([C@@H](O)CCC#N)sc4c3)n2c1.
What is the InChIKey of (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile?
The InChIKey is WVODIIPTXIKDGX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-14-17(13-28(2)27-14)16-6-8-22-25-11-19(29(22)12-16)15-5-7-18-21(10-15)31-23(26-18)20(30)4-3-9-24/h5-8,10-13,20,30H,3-4H2,1-2H3/t20-/m0/s1.
What are the key properties of (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile?
(4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile has a molecular weight of 428.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[6-[6-(1,3-dimethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-hydroxybutanenitrile is sourced from PubChem (CID 71017545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).