(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

C14H19N5OS — CID 41351870

IUPAC(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESCC1CCN(C(=O)[C@H](C)Sc2nc3ncccn3n2)CC1
InChIInChI=1S/C14H19N5OS/c1-10-4-8-18(9-5-10)12(20)11(2)21-14-16-13-15-6-3-7-19(13)17-14/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyHNUVCQDIGJTZHZ-NSHDSACASA-N
MW305.41 g/mol
LogP1.86
Rot. Bonds3

About (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (PubChem CID 41351870) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
PubChem CID41351870
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC Name(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESCC1CCN(C(=O)[C@H](C)Sc2nc3ncccn3n2)CC1
InChIInChI=1S/C14H19N5OS/c1-10-4-8-18(9-5-10)12(20)11(2)21-14-16-13-15-6-3-7-19(13)17-14/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyHNUVCQDIGJTZHZ-NSHDSACASA-N
XLogP1.86
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (CID 41351870) is (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is CC1CCN(C(=O)[C@H](C)Sc2nc3ncccn3n2)CC1.
What is the InChIKey of (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The InChIKey is HNUVCQDIGJTZHZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N5OS/c1-10-4-8-18(9-5-10)12(20)11(2)21-14-16-13-15-6-3-7-19(13)17-14/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one has a molecular weight of 305.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 41351870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).