1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione

C24H33F3N4S — CID 88872745

IUPAC1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione
SMILESC=CC(=C)NC1CCN(C(=S)C(C)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H33F3N4S/c1-4-19(3)28-21-9-11-31(12-10-21)23(32)18(2)17-29-13-15-30(16-14-29)22-7-5-20(6-8-22)24(25,26)27/h4-8,18,21,28H,1,3,9-17H2,2H3
InChIKeyAFGKEHHMYNWGLN-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.54
Rot. Bonds7

About 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione

1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione (PubChem CID 88872745) has the molecular formula C24H33F3N4S and a molecular weight of 466.62 g/mol. Its IUPAC name is 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione.

Molecular Properties

Compound Name1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione
PubChem CID88872745
Molecular FormulaC24H33F3N4S
Molecular Weight466.62 g/mol
Exact Mass466.24
IUPAC Name1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione
SMILESC=CC(=C)NC1CCN(C(=S)C(C)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H33F3N4S/c1-4-19(3)28-21-9-11-31(12-10-21)23(32)18(2)17-29-13-15-30(16-14-29)22-7-5-20(6-8-22)24(25,26)27/h4-8,18,21,28H,1,3,9-17H2,2H3
InChIKeyAFGKEHHMYNWGLN-UHFFFAOYSA-N
XLogP4.54
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione
CID 88872749
lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
CID 58576928
2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 118281147
1-[4-[4-amino-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1-thione;ethane
CID 144994284
N-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-enamide
CID 155344343
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778
N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 156720635
N-ethyl-1-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethanamine
CID 63854243
1-(4-prop-2-enylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442675
1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 88872855
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874

Frequently Asked Questions

What is the IUPAC name of 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione?
The IUPAC name of 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione (CID 88872745) is 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione.
What is the SMILES notation for 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione?
The canonical SMILES for 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione is C=CC(=C)NC1CCN(C(=S)C(C)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione?
The InChIKey is AFGKEHHMYNWGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4S/c1-4-19(3)28-21-9-11-31(12-10-21)23(32)18(2)17-29-13-15-30(16-14-29)22-7-5-20(6-8-22)24(25,26)27/h4-8,18,21,28H,1,3,9-17H2,2H3.
What are the key properties of 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione?
1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione has a molecular weight of 466.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(buta-1,3-dien-2-ylamino)piperidin-1-yl]-2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propane-1-thione is sourced from PubChem (CID 88872745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).