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

C19H23N5OS — CID 50977284

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCc1nc(Cn2nc(CC3CCNCC3)n(-c3ccccc3)c2=O)cs1
InChIInChI=1S/C19H23N5OS/c1-14-21-16(13-26-14)12-23-19(25)24(17-5-3-2-4-6-17)18(22-23)11-15-7-9-20-10-8-15/h2-6,13,15,20H,7-12H2,1H3
InChIKeyRBLHCTAQDNHNDH-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.39
Rot. Bonds5

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 50977284) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
PubChem CID50977284
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
SMILESCc1nc(Cn2nc(CC3CCNCC3)n(-c3ccccc3)c2=O)cs1
InChIInChI=1S/C19H23N5OS/c1-14-21-16(13-26-14)12-23-19(25)24(17-5-3-2-4-6-17)18(22-23)11-15-7-9-20-10-8-15/h2-6,13,15,20H,7-12H2,1H3
InChIKeyRBLHCTAQDNHNDH-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;dihydrochloride
CID 154892633
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154891629
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one
CID 56712803
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154888449
1-phenyl-2-(piperidin-4-ylmethyl)benzimidazole
CID 14012865
methyl 3-[5-oxo-4-phenyl-1-(2-piperidin-4-ylethyl)-1,2,4-triazol-3-yl]propanoate
CID 67578787
2-methyl-5-[[1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
CID 56711505
2-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50956105
2-methyl-5-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl]methyl]-4-phenyl-1,2,4-triazol-3-one
CID 56719785
(3aR,6aR)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805064
4-[(1-benzyl-5-methylimidazol-2-yl)methyl]piperidine
CID 176515378
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-piperidin-4-ylacetamide
CID 61284018

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one (CID 50977284) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is Cc1nc(Cn2nc(CC3CCNCC3)n(-c3ccccc3)c2=O)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is RBLHCTAQDNHNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-14-21-16(13-26-14)12-23-19(25)24(17-5-3-2-4-6-17)18(22-23)11-15-7-9-20-10-8-15/h2-6,13,15,20H,7-12H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 369.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 50977284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).