2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one

C19H23N5OS — CID 56712803

IUPAC2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCc1nc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)cs1
InChIInChI=1S/C19H23N5OS/c1-2-17-21-15(13-26-17)12-23-19(25)24(16-6-4-3-5-7-16)18(22-23)14-8-10-20-11-9-14/h3-7,13-14,20H,2,8-12H2,1H3
InChIKeyPMMPVCXLVOFKNL-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.57
Rot. Bonds5

About 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one

2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 56712803) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID56712803
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCc1nc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)cs1
InChIInChI=1S/C19H23N5OS/c1-2-17-21-15(13-26-17)12-23-19(25)24(16-6-4-3-5-7-16)18(22-23)14-8-10-20-11-9-14/h3-7,13-14,20H,2,8-12H2,1H3
InChIKeyPMMPVCXLVOFKNL-UHFFFAOYSA-N
XLogP2.57
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154888449
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50977284
2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154884953
2-(2-morpholin-4-yl-2-oxoethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 56723253
5-cyclopropyl-2-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-one
CID 90542420
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95559144
2-(naphthalen-1-ylmethyl)-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56871829
4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154892633
4-phenyl-5-piperidin-3-yl-2-(pyrimidin-2-ylmethyl)-1,2,4-triazol-3-one
CID 56701034
2-[(3-ethylimidazol-4-yl)methyl]-4-phenyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95525110
2-[(4-fluorophenyl)methyl]-4-phenyl-5-piperidin-3-yl-1,2,4-triazol-3-one
CID 56867287
2-ethyl-4-[(2-phenylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 134050920

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 56712803) is 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one is CCc1nc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)cs1.
What is the InChIKey of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is PMMPVCXLVOFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-2-17-21-15(13-26-17)12-23-19(25)24(16-6-4-3-5-7-16)18(22-23)14-8-10-20-11-9-14/h3-7,13-14,20H,2,8-12H2,1H3.
What are the key properties of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one?
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 369.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 56712803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).