2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol

C22H28N4O2S — CID 130370915

IUPAC2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol
SMILESCc1ccccc1-c1c(-c2nc(CC(O)NCC3CCOCC3)cs2)cnn1C
InChIInChI=1S/C22H28N4O2S/c1-15-5-3-4-6-18(15)21-19(13-24-26(21)2)22-25-17(14-29-22)11-20(27)23-12-16-7-9-28-10-8-16/h3-6,13-14,16,20,23,27H,7-12H2,1-2H3
InChIKeyUFXKMSIRLVCJCD-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.40
Rot. Bonds7

About 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol

2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol (PubChem CID 130370915) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol.

Molecular Properties

Compound Name2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol
PubChem CID130370915
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol
SMILESCc1ccccc1-c1c(-c2nc(CC(O)NCC3CCOCC3)cs2)cnn1C
InChIInChI=1S/C22H28N4O2S/c1-15-5-3-4-6-18(15)21-19(13-24-26(21)2)22-25-17(14-29-22)11-20(27)23-12-16-7-9-28-10-8-16/h3-6,13-14,16,20,23,27H,7-12H2,1-2H3
InChIKeyUFXKMSIRLVCJCD-UHFFFAOYSA-N
XLogP3.40
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol?
The IUPAC name of 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol (CID 130370915) is 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol.
What is the SMILES notation for 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol?
The canonical SMILES for 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol is Cc1ccccc1-c1c(-c2nc(CC(O)NCC3CCOCC3)cs2)cnn1C.
What is the InChIKey of 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol?
The InChIKey is UFXKMSIRLVCJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15-5-3-4-6-18(15)21-19(13-24-26(21)2)22-25-17(14-29-22)11-20(27)23-12-16-7-9-28-10-8-16/h3-6,13-14,16,20,23,27H,7-12H2,1-2H3.
What are the key properties of 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol?
2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol has a molecular weight of 412.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-methyl-5-(2-methylphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(oxan-4-ylmethylamino)ethanol is sourced from PubChem (CID 130370915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).