[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C21H20F2N4OS — CID 46100485

IUPAC[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20F2N4OS/c1-14-20(29-25-24-14)21(28)27-12-10-26(11-13-27)19(15-2-6-17(22)7-3-15)16-4-8-18(23)9-5-16/h2-9,19H,10-13H2,1H3
InChIKeyPFDBQSSHWGSWIM-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.67
Rot. Bonds4

About [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 46100485) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID46100485
Molecular FormulaC21H20F2N4OS
Molecular Weight414.48 g/mol
Exact Mass414.13
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20F2N4OS/c1-14-20(29-25-24-14)21(28)27-12-10-26(11-13-27)19(15-2-6-17(22)7-3-15)16-4-8-18(23)9-5-16/h2-9,19H,10-13H2,1H3
InChIKeyPFDBQSSHWGSWIM-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[[(3,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylthiadiazole-5-carboxamide
CID 130431461
(4-Benzoylpiperidino)(4-methyl-1,2,3-thiadiazol-5-yl)methanone
CID 2740762
N-benzyl-N-isopropyl-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 2813487
N-[(2,6-difluorophenyl)methyl]-4-methylthiadiazole-5-carboxamide
CID 6917368
1-(2-Methylphenyl)-4-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}piperazine
CID 24816961
[3-[4-(4-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 24790903
(4-Methylthiadiazol-5-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 24791406
N-(4-fluorobenzyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
CID 7293423
[3-(4-Fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiadiazol-5-yl)methanone
CID 16668638
{1-[(4-Methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone
CID 16191680
N-[(Z)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-methylthiadiazole-5-carboxamide
CID 25071683
(4-Ethylthiadiazol-5-yl)-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 43074850

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 46100485) is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is PFDBQSSHWGSWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c1-14-20(29-25-24-14)21(28)27-12-10-26(11-13-27)19(15-2-6-17(22)7-3-15)16-4-8-18(23)9-5-16/h2-9,19H,10-13H2,1H3.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 414.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 46100485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).