1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

C17H30N6OS — CID 72905602

IUPAC1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1
InChIInChI=1S/C17H30N6OS/c1-20-8-10-22(11-9-20)12-15-18-19-17(21(15)2)14-4-6-23(7-5-14)16(24)13-25-3/h14H,4-13H2,1-3H3
InChIKeyUGIXPACFVKDIJE-UHFFFAOYSA-N
MW366.54 g/mol
LogP0.63
Rot. Bonds5

About 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone

1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 72905602) has the molecular formula C17H30N6OS and a molecular weight of 366.54 g/mol. Its IUPAC name is 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID72905602
Molecular FormulaC17H30N6OS
Molecular Weight366.54 g/mol
Exact Mass366.22
IUPAC Name1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1
InChIInChI=1S/C17H30N6OS/c1-20-8-10-22(11-9-20)12-15-18-19-17(21(15)2)14-4-6-23(7-5-14)16(24)13-25-3/h14H,4-13H2,1-3H3
InChIKeyUGIXPACFVKDIJE-UHFFFAOYSA-N
XLogP0.63
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone with MolForge

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Related Compounds

1-Piperidin-1-yl-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855207
2-[4-(3-Methoxy-propyl)-5-propyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3-methyl-piperidin-1-yl)-ethanone
CID 648533
2-{methyl[(4-methyl-5-{1-[3-(methylthio)propanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amino}ethanol
CID 70713636
4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(methylthio)propanoyl]piperidine
CID 72889553
1-[3-(cyclopropylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-sulfanylpropan-1-one
CID 177680787
1-[4-(4-Ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 53614599
N,N-dimethyl-1-[4-methyl-5-(1-{[(trifluoromethyl)thio]acetyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanamine
CID 70784712
1-[(3R)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 96408143
1-[(3S)-3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 96408144
1-[4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 120833304
1-[4-(5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 120833305
1-acetyl-4-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 129618521

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone (CID 72905602) is 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1.
What is the InChIKey of 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is UGIXPACFVKDIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6OS/c1-20-8-10-22(11-9-20)12-15-18-19-17(21(15)2)14-4-6-23(7-5-14)16(24)13-25-3/h14H,4-13H2,1-3H3.
What are the key properties of 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 366.54 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 72905602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).