3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one

C22H31N5O3S — CID 3686209

IUPAC3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one
SMILESCCC1CN(C2CCN(C(=O)c3cnc4c(c(C)nn4C)c3SC(C)C)CC2)C(=O)O1
InChIInChI=1S/C22H31N5O3S/c1-6-16-12-27(22(29)30-16)15-7-9-26(10-8-15)21(28)17-11-23-20-18(14(4)24-25(20)5)19(17)31-13(2)3/h11,13,15-16H,6-10,12H2,1-5H3
InChIKeyUXUROOYHHKXZMF-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.61
Rot. Bonds5

About 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one

3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one (PubChem CID 3686209) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one
PubChem CID3686209
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one
SMILESCCC1CN(C2CCN(C(=O)c3cnc4c(c(C)nn4C)c3SC(C)C)CC2)C(=O)O1
InChIInChI=1S/C22H31N5O3S/c1-6-16-12-27(22(29)30-16)15-7-9-26(10-8-15)21(28)17-11-23-20-18(14(4)24-25(20)5)19(17)31-13(2)3/h11,13,15-16H,6-10,12H2,1-5H3
InChIKeyUXUROOYHHKXZMF-UHFFFAOYSA-N
XLogP3.61
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one (CID 3686209) is 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one is CCC1CN(C2CCN(C(=O)c3cnc4c(c(C)nn4C)c3SC(C)C)CC2)C(=O)O1.
What is the InChIKey of 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one?
The InChIKey is UXUROOYHHKXZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-6-16-12-27(22(29)30-16)15-7-9-26(10-8-15)21(28)17-11-23-20-18(14(4)24-25(20)5)19(17)31-13(2)3/h11,13,15-16H,6-10,12H2,1-5H3.
What are the key properties of 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one?
3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one has a molecular weight of 445.59 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-4-yl]-5-ethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 3686209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).