3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole

C16H21N7O — CID 95780403

IUPAC3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc([C@H]2CCCN(c3c(C)c(C)nc4ncnn34)C2)no1
InChIInChI=1S/C16H21N7O/c1-4-13-20-14(21-24-13)12-6-5-7-22(8-12)15-10(2)11(3)19-16-17-9-18-23(15)16/h9,12H,4-8H2,1-3H3/t12-/m0/s1
InChIKeyPKINVCBWIMCWEF-LBPRGKRZSA-N
MW327.39 g/mol
LogP2.07
Rot. Bonds3

About 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole

3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole (PubChem CID 95780403) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole
PubChem CID95780403
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc([C@H]2CCCN(c3c(C)c(C)nc4ncnn34)C2)no1
InChIInChI=1S/C16H21N7O/c1-4-13-20-14(21-24-13)12-6-5-7-22(8-12)15-10(2)11(3)19-16-17-9-18-23(15)16/h9,12H,4-8H2,1-3H3/t12-/m0/s1
InChIKeyPKINVCBWIMCWEF-LBPRGKRZSA-N
XLogP2.07
TPSA85.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole (CID 95780403) is 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole is CCc1nc([C@H]2CCCN(c3c(C)c(C)nc4ncnn34)C2)no1.
What is the InChIKey of 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole?
The InChIKey is PKINVCBWIMCWEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N7O/c1-4-13-20-14(21-24-13)12-6-5-7-22(8-12)15-10(2)11(3)19-16-17-9-18-23(15)16/h9,12H,4-8H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole?
3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole has a molecular weight of 327.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 95780403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).