(3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one

C18H23N5O — CID 95779878

IUPAC(3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one
SMILESO=C1[C@@H](NCc2nnc3n2CCCC3)CCCN1c1ccccc1
InChIInChI=1S/C18H23N5O/c24-18-15(9-6-12-22(18)14-7-2-1-3-8-14)19-13-17-21-20-16-10-4-5-11-23(16)17/h1-3,7-8,15,19H,4-6,9-13H2/t15-/m0/s1
InChIKeyQYFZGOWMKHCWKJ-HNNXBMFYSA-N
MW325.42 g/mol
LogP1.90
Rot. Bonds4

About (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one

(3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one (PubChem CID 95779878) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one
PubChem CID95779878
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one
SMILESO=C1[C@@H](NCc2nnc3n2CCCC3)CCCN1c1ccccc1
InChIInChI=1S/C18H23N5O/c24-18-15(9-6-12-22(18)14-7-2-1-3-8-14)19-13-17-21-20-16-10-4-5-11-23(16)17/h1-3,7-8,15,19H,4-6,9-13H2/t15-/m0/s1
InChIKeyQYFZGOWMKHCWKJ-HNNXBMFYSA-N
XLogP1.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one?
The IUPAC name of (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one (CID 95779878) is (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one.
What is the SMILES notation for (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one?
The canonical SMILES for (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one is O=C1[C@@H](NCc2nnc3n2CCCC3)CCCN1c1ccccc1.
What is the InChIKey of (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one?
The InChIKey is QYFZGOWMKHCWKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O/c24-18-15(9-6-12-22(18)14-7-2-1-3-8-14)19-13-17-21-20-16-10-4-5-11-23(16)17/h1-3,7-8,15,19H,4-6,9-13H2/t15-/m0/s1.
What are the key properties of (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one?
(3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one has a molecular weight of 325.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-phenyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)piperidin-2-one is sourced from PubChem (CID 95779878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).