3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C20H19ClN6O2 — CID 11965397

IUPAC3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1nnc(N2CCC(n3c(=O)oc4cccnc43)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN6O2/c1-13-23-24-19(26(13)15-6-4-14(21)5-7-15)25-11-8-16(9-12-25)27-18-17(29-20(27)28)3-2-10-22-18/h2-7,10,16H,8-9,11-12H2,1H3
InChIKeyLLLUMDASNIGXAH-UHFFFAOYSA-N
MW410.87 g/mol
LogP3.37
Rot. Bonds3

About 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 11965397) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID11965397
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1nnc(N2CCC(n3c(=O)oc4cccnc43)CC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN6O2/c1-13-23-24-19(26(13)15-6-4-14(21)5-7-15)25-11-8-16(9-12-25)27-18-17(29-20(27)28)3-2-10-22-18/h2-7,10,16H,8-9,11-12H2,1H3
InChIKeyLLLUMDASNIGXAH-UHFFFAOYSA-N
XLogP3.37
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 11965397) is 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one is Cc1nnc(N2CCC(n3c(=O)oc4cccnc43)CC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is LLLUMDASNIGXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-13-23-24-19(26(13)15-6-4-14(21)5-7-15)25-11-8-16(9-12-25)27-18-17(29-20(27)28)3-2-10-22-18/h2-7,10,16H,8-9,11-12H2,1H3.
What are the key properties of 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 410.87 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-4-yl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 11965397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).