4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile

C23H19FN6S — CID 133457160

IUPAC4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C23H19FN6S/c24-18-7-5-16(6-8-18)13-21-27-28-23(31-21)30-11-9-29(10-12-30)22-17(14-25)15-26-20-4-2-1-3-19(20)22/h1-8,15H,9-13H2
InChIKeyDKQFHBGAFGMFPO-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.01
Rot. Bonds4

About 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile

4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile (PubChem CID 133457160) has the molecular formula C23H19FN6S and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile
PubChem CID133457160
Molecular FormulaC23H19FN6S
Molecular Weight430.51 g/mol
Exact Mass430.14
IUPAC Name4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccccc2c1N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C23H19FN6S/c24-18-7-5-16(6-8-18)13-21-27-28-23(31-21)30-11-9-29(10-12-30)22-17(14-25)15-26-20-4-2-1-3-19(20)22/h1-8,15H,9-13H2
InChIKeyDKQFHBGAFGMFPO-UHFFFAOYSA-N
XLogP4.01
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 78885767
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 133456768
2-[(4-fluorophenyl)methyl]-5-[4-(2-phenylethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 133466280
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133465792
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457070
2-(4-benzyl-1,4-diazepan-1-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133466273
2-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanol
CID 133465816
4-(4-methyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
CID 43669097
4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbonitrile
CID 43669154
1-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 133466492
4-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]quinoline-3-carbonitrile
CID 133486256
[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133456080

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile (CID 133457160) is 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile is N#Cc1cnc2ccccc2c1N1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile?
The InChIKey is DKQFHBGAFGMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6S/c24-18-7-5-16(6-8-18)13-21-27-28-23(31-21)30-11-9-29(10-12-30)22-17(14-25)15-26-20-4-2-1-3-19(20)22/h1-8,15H,9-13H2.
What are the key properties of 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile?
4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 133457160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).