(4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol

C21H21ClFN3OS — CID 133457928

IUPAC(4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol
SMILESOC(c1ccc(Cl)cc1)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C21H21ClFN3OS/c22-17-5-3-15(4-6-17)20(27)16-9-11-26(12-10-16)21-25-24-19(28-21)13-14-1-7-18(23)8-2-14/h1-8,16,20,27H,9-13H2
InChIKeyOCZUXSZQMHBVMT-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.87
Rot. Bonds5

About (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol

(4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol (PubChem CID 133457928) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol
PubChem CID133457928
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name(4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol
SMILESOC(c1ccc(Cl)cc1)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C21H21ClFN3OS/c22-17-5-3-15(4-6-17)20(27)16-9-11-26(12-10-16)21-25-24-19(28-21)13-14-1-7-18(23)8-2-14/h1-8,16,20,27H,9-13H2
InChIKeyOCZUXSZQMHBVMT-UHFFFAOYSA-N
XLogP4.87
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-Chloro-4-fluorophenyl)-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)methanol
CID 71447382
1-(4-Chloro-3-fluorophenyl)-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 133411931
1-(4-Chloro-3-fluorophenyl)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 133412046
1-(4-Chloro-3-fluorophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanol
CID 133430940
1-(4-Fluorophenyl)-2-[1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]ethanol
CID 133451417
2-[1-(5-Benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol
CID 133451418
1-(4-Chloro-3-fluorophenyl)-2-[[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethanol
CID 133451931
2-[(5-Benzyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chloro-3-fluorophenyl)ethanol
CID 133451932
2-(4-Chlorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133456570
2-(3-Chloro-4-fluorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133457470
2-(2-Chlorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133457599
2-[4-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-1-phenylethanol
CID 133457672

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol?
The IUPAC name of (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol (CID 133457928) is (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol is OC(c1ccc(Cl)cc1)C1CCN(c2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol?
The InChIKey is OCZUXSZQMHBVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c22-17-5-3-15(4-6-17)20(27)16-9-11-26(12-10-16)21-25-24-19(28-21)13-14-1-7-18(23)8-2-14/h1-8,16,20,27H,9-13H2.
What are the key properties of (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol?
(4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol has a molecular weight of 417.94 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 133457928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).