2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile

C28H37N5S — CID 118281147

IUPAC2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
SMILESCc1ccc(N2CCN(CC(C)C(=S)N3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C28H37N5S/c1-21-4-8-27(9-5-21)32-16-14-31(15-17-32)20-23(3)28(34)33-12-10-25(11-13-33)30-26-7-6-24(19-29)22(2)18-26/h4-9,18,23,25,30H,10-17,20H2,1-3H3
InChIKeyKTAFLBQHWXQYJY-UHFFFAOYSA-N
MW475.71 g/mol
LogP4.84
Rot. Bonds6

About 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile

2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 118281147) has the molecular formula C28H37N5S and a molecular weight of 475.71 g/mol. Its IUPAC name is 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
PubChem CID118281147
Molecular FormulaC28H37N5S
Molecular Weight475.71 g/mol
Exact Mass475.28
IUPAC Name2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
SMILESCc1ccc(N2CCN(CC(C)C(=S)N3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1
InChIInChI=1S/C28H37N5S/c1-21-4-8-27(9-5-21)32-16-14-31(15-17-32)20-23(3)28(34)33-12-10-25(11-13-33)30-26-7-6-24(19-29)22(2)18-26/h4-9,18,23,25,30H,10-17,20H2,1-3H3
InChIKeyKTAFLBQHWXQYJY-UHFFFAOYSA-N
XLogP4.84
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.71
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[1-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]benzonitrile
CID 58576246
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[4-(dihydroxyamino)-3-(trifluoromethyl)anilino]piperidin-1-yl]-2-methylpropane-1-thione
CID 88872749
4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-sulfanylideneethoxy]cyclohexyl]amino]-2-methylbenzonitrile
CID 58118319
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]propan-1-one
CID 58577224
lithium;3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoate;4-[[1-[3-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-methylpropanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;4-(piperidin-1-ium-4-ylamino)-2-(trifluoromethyl)benzonitrile;chloride
CID 161137391
4-[[1-[4-[4-(4-chlorophenyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-methylbenzonitrile;methane;2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;(2S)-2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one;4-[4-(4-methylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]butan-1-one;1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 159199997
2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
CID 88872943
2-methyl-4-(oxan-4-ylamino)benzonitrile
CID 81273340
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
2-methyl-4-[[4-[2-[4-(3-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile
CID 58118091
2-[4-(3,4-dimethylanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 58118449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile (CID 118281147) is 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile is Cc1ccc(N2CCN(CC(C)C(=S)N3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1.
What is the InChIKey of 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is KTAFLBQHWXQYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5S/c1-21-4-8-27(9-5-21)32-16-14-31(15-17-32)20-23(3)28(34)33-12-10-25(11-13-33)30-26-7-6-24(19-29)22(2)18-26/h4-9,18,23,25,30H,10-17,20H2,1-3H3.
What are the key properties of 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 475.71 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[1-[2-methyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 118281147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).