methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

C24H32F3N7OS — CID 159524081

IUPACmethane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESC.Cc1nnc(N2CCN(CCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)s1
InChIInChI=1S/C23H28F3N7OS.CH4/c1-16-29-30-22(35-16)33-12-10-31(11-13-33)7-6-21(34)32-8-4-18(5-9-32)28-19-3-2-17(15-27)20(14-19)23(24,25)26;/h2-3,14,18,28H,4-13H2,1H3;1H4
InChIKeyMCEBLJCBQMZQHT-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.99
Rot. Bonds6

About methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 159524081) has the molecular formula C24H32F3N7OS and a molecular weight of 523.63 g/mol. Its IUPAC name is methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Namemethane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID159524081
Molecular FormulaC24H32F3N7OS
Molecular Weight523.63 g/mol
Exact Mass523.23
IUPAC Namemethane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESC.Cc1nnc(N2CCN(CCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)s1
InChIInChI=1S/C23H28F3N7OS.CH4/c1-16-29-30-22(35-16)33-12-10-31(11-13-33)7-6-21(34)32-8-4-18(5-9-32)28-19-3-2-17(15-27)20(14-19)23(24,25)26;/h2-3,14,18,28H,4-13H2,1H3;1H4
InChIKeyMCEBLJCBQMZQHT-UHFFFAOYSA-N
XLogP3.99
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-methyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 118281366
4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
CID 58576429
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
4-[[1-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163050
methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159473558
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
CID 143820573
4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
CID 158700851
4-[[4-[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163068
1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 91119590
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-methylsulfinyl-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one;methane
CID 157327846
4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150

Frequently Asked Questions

What is the IUPAC name of methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 159524081) is methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is C.Cc1nnc(N2CCN(CCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)s1.
What is the InChIKey of methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MCEBLJCBQMZQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7OS.CH4/c1-16-29-30-22(35-16)33-12-10-31(11-13-33)7-6-21(34)32-8-4-18(5-9-32)28-19-3-2-17(15-27)20(14-19)23(24,25)26;/h2-3,14,18,28H,4-13H2,1H3;1H4.
What are the key properties of methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 523.63 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 159524081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).