2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole

C20H26ClN3O2S — CID 133494277

IUPAC2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(N3CCC(OCC4CCCCO4)CC3)s2)cc1
InChIInChI=1S/C20H26ClN3O2S/c21-16-6-4-15(5-7-16)13-19-22-23-20(27-19)24-10-8-17(9-11-24)26-14-18-3-1-2-12-25-18/h4-7,17-18H,1-3,8-14H2
InChIKeyPSJYWXTVFPTTDT-UHFFFAOYSA-N
MW407.97 g/mol
LogP4.34
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole

2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 133494277) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID133494277
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC Name2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(N3CCC(OCC4CCCCO4)CC3)s2)cc1
InChIInChI=1S/C20H26ClN3O2S/c21-16-6-4-15(5-7-16)13-19-22-23-20(27-19)24-10-8-17(9-11-24)26-14-18-3-1-2-12-25-18/h4-7,17-18H,1-3,8-14H2
InChIKeyPSJYWXTVFPTTDT-UHFFFAOYSA-N
XLogP4.34
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-(4-cyclopentyloxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133493646
2-[(4-chlorophenyl)methyl]-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133493700
9-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 133494955
2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
CID 133452104
2-[5-[1-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133493703
3-(2-methoxyethyl)-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,2,4-thiadiazole
CID 126783869
3-methyl-6-[4-[[(2R)-oxan-2-yl]methoxy]piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 97009492
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449959
2-(4-chlorophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine
CID 133456570
N-[2-[(4-chlorophenyl)methoxy]ethyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448213
3-(2-methylpropyl)-5-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]-1,2,4-thiadiazole
CID 133485848
(4aS,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 98888317

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole (CID 133494277) is 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole is Clc1ccc(Cc2nnc(N3CCC(OCC4CCCCO4)CC3)s2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is PSJYWXTVFPTTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2S/c21-16-6-4-15(5-7-16)13-19-22-23-20(27-19)24-10-8-17(9-11-24)26-14-18-3-1-2-12-25-18/h4-7,17-18H,1-3,8-14H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 407.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-2-ylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133494277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).