3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one

C19H22N6O2S — CID 165420685

IUPAC3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESNc1nc(C2(c3ccccc3)CCN(C(=O)CCc3n[nH]c(=O)[nH]3)CC2)cs1
InChIInChI=1S/C19H22N6O2S/c20-17-21-14(12-28-17)19(13-4-2-1-3-5-13)8-10-25(11-9-19)16(26)7-6-15-22-18(27)24-23-15/h1-5,12H,6-11H2,(H2,20,21)(H2,22,23,24,27)
InChIKeyJYGHAQIXSJNPDD-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.68
Rot. Bonds5

About 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 165420685) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID165420685
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESNc1nc(C2(c3ccccc3)CCN(C(=O)CCc3n[nH]c(=O)[nH]3)CC2)cs1
InChIInChI=1S/C19H22N6O2S/c20-17-21-14(12-28-17)19(13-4-2-1-3-5-13)8-10-25(11-9-19)16(26)7-6-15-22-18(27)24-23-15/h1-5,12H,6-11H2,(H2,20,21)(H2,22,23,24,27)
InChIKeyJYGHAQIXSJNPDD-UHFFFAOYSA-N
XLogP1.68
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 165426837
(3-amino-1H-pyrazol-5-yl)-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone
CID 165418796
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 164691216
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-[5-(difluoromethyl)-1H-pyrazol-3-yl]methanone
CID 165419680
1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-[2-methoxyethyl(methyl)amino]ethanone
CID 165427482
(2-amino-1,3-thiazol-5-yl)-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]methanone
CID 165426176
1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 165418490
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-[(2R)-piperidin-2-yl]methanone;dihydrochloride
CID 166599615
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 165419776
[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 165423923
(2S)-2-amino-1-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one
CID 165422793
5-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidine-1-carbonyl]-1-methylpiperazin-2-one;dihydrochloride
CID 166599817

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 165420685) is 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one is Nc1nc(C2(c3ccccc3)CCN(C(=O)CCc3n[nH]c(=O)[nH]3)CC2)cs1.
What is the InChIKey of 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JYGHAQIXSJNPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c20-17-21-14(12-28-17)19(13-4-2-1-3-5-13)8-10-25(11-9-19)16(26)7-6-15-22-18(27)24-23-15/h1-5,12H,6-11H2,(H2,20,21)(H2,22,23,24,27).
What are the key properties of 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 398.49 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-amino-1,3-thiazol-4-yl)-4-phenylpiperidin-1-yl]-3-oxopropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 165420685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).