1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone

C22H33N7OS — CID 55464170

IUPAC1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
SMILESCCCn1c(-c2ccncc2)nn(CN2CCN(CC(=O)N3CCCCC3)CC2)c1=S
InChIInChI=1S/C22H33N7OS/c1-2-10-28-21(19-6-8-23-9-7-19)24-29(22(28)31)18-26-15-13-25(14-16-26)17-20(30)27-11-4-3-5-12-27/h6-9H,2-5,10-18H2,1H3
InChIKeyWTTZGDKTWWHZFJ-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.47
Rot. Bonds7

About 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone

1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 55464170) has the molecular formula C22H33N7OS and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
PubChem CID55464170
Molecular FormulaC22H33N7OS
Molecular Weight443.62 g/mol
Exact Mass443.25
IUPAC Name1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
SMILESCCCn1c(-c2ccncc2)nn(CN2CCN(CC(=O)N3CCCCC3)CC2)c1=S
InChIInChI=1S/C22H33N7OS/c1-2-10-28-21(19-6-8-23-9-7-19)24-29(22(28)31)18-26-15-13-25(14-16-26)17-20(30)27-11-4-3-5-12-27/h6-9H,2-5,10-18H2,1H3
InChIKeyWTTZGDKTWWHZFJ-UHFFFAOYSA-N
XLogP2.47
TPSA62.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-Amino-2-[(4-methylpiperazin-1-yl)methyl]-5-(pyridin-4-yl)-2,4-dihydro-3h-1,2,4-triazole-3-thione
CID 44514519
2-[(4-Methylpiperazin-1-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 42598006
4-ethyl-5-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56740067
2-[[Ethyl(pyridin-4-ylmethyl)amino]methyl]-4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2119438
2-[(Dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2378886
5-butyl-4-ethyl-2-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 70759612
4-ethyl-2-methyl-5-{[1-(pyridin-4-ylacetyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56708601
2-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-oxoethyl]-5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-one
CID 70723539
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-methyl-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 76146522
1-(4-Cyclopentylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone
CID 57442493
1-(4-Cyclopentylpiperazin-1-yl)-2-[2-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethanone
CID 57442645
2-[2-Methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 57442646

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone (CID 55464170) is 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone is CCCn1c(-c2ccncc2)nn(CN2CCN(CC(=O)N3CCCCC3)CC2)c1=S.
What is the InChIKey of 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is WTTZGDKTWWHZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7OS/c1-2-10-28-21(19-6-8-23-9-7-19)24-29(22(28)31)18-26-15-13-25(14-16-26)17-20(30)27-11-4-3-5-12-27/h6-9H,2-5,10-18H2,1H3.
What are the key properties of 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone?
1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 443.62 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-[4-[(4-propyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55464170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).