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

C22H21N5OS — CID 91608883

IUPAC(1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol
SMILESCCC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5C)cn34)cc2s1
InChIInChI=1S/C22H21N5OS/c1-3-4-19(28)22-25-17-7-5-14(9-20(17)29-22)18-11-23-21-8-6-15(12-27(18)21)16-10-24-26-13(16)2/h5-12,19,28H,3-4H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyHWUKUBYAXKSDMN-IBGZPJMESA-N
MW403.51 g/mol
LogP5.14
Rot. Bonds5

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

(1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol (PubChem CID 91608883) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol.

Molecular Properties

Compound Name(1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol
PubChem CID91608883
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name(1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol
SMILESCCC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5C)cn34)cc2s1
InChIInChI=1S/C22H21N5OS/c1-3-4-19(28)22-25-17-7-5-14(9-20(17)29-22)18-11-23-21-8-6-15(12-27(18)21)16-10-24-26-13(16)2/h5-12,19,28H,3-4H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyHWUKUBYAXKSDMN-IBGZPJMESA-N
XLogP5.14
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol?
The IUPAC name of (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol (CID 91608883) is (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol.
What is the SMILES notation for (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol?
The canonical SMILES for (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol is CCC[C@H](O)c1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5C)cn34)cc2s1.
What is the InChIKey of (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol?
The InChIKey is HWUKUBYAXKSDMN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5OS/c1-3-4-19(28)22-25-17-7-5-14(9-20(17)29-22)18-11-23-21-8-6-15(12-27(18)21)16-10-24-26-13(16)2/h5-12,19,28H,3-4H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol?
(1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol has a molecular weight of 403.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazol-2-yl]butan-1-ol is sourced from PubChem (CID 91608883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).