1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea

C23H24N6O2S — CID 87230816

IUPAC1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc4ncccc4o3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C23H24N6O2S/c1-15-7-8-17(18(12-15)29-10-3-2-4-11-29)26-22(30)28-23-25-14-16(32-23)13-20-27-21-19(31-20)6-5-9-24-21/h5-9,12,14H,2-4,10-11,13H2,1H3,(H2,25,26,28,30)
InChIKeyLRWBQEGRTKSUQT-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.21
Rot. Bonds5

About 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea

1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87230816) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID87230816
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea
SMILESCc1ccc(NC(=O)Nc2ncc(Cc3nc4ncccc4o3)s2)c(N2CCCCC2)c1
InChIInChI=1S/C23H24N6O2S/c1-15-7-8-17(18(12-15)29-10-3-2-4-11-29)26-22(30)28-23-25-14-16(32-23)13-20-27-21-19(31-20)6-5-9-24-21/h5-9,12,14H,2-4,10-11,13H2,1H3,(H2,25,26,28,30)
InChIKeyLRWBQEGRTKSUQT-UHFFFAOYSA-N
XLogP5.21
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea (CID 87230816) is 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea is Cc1ccc(NC(=O)Nc2ncc(Cc3nc4ncccc4o3)s2)c(N2CCCCC2)c1.
What is the InChIKey of 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is LRWBQEGRTKSUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-15-7-8-17(18(12-15)29-10-3-2-4-11-29)26-22(30)28-23-25-14-16(32-23)13-20-27-21-19(31-20)6-5-9-24-21/h5-9,12,14H,2-4,10-11,13H2,1H3,(H2,25,26,28,30).
What are the key properties of 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea?
1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 448.55 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-piperidin-1-ylphenyl)-3-[5-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).