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

C20H26ClN3OS — CID 133494335

IUPAC2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(N3CCC(OCC4CCCC4)CC3)s2)cc1
InChIInChI=1S/C20H26ClN3OS/c21-17-7-5-15(6-8-17)13-19-22-23-20(26-19)24-11-9-18(10-12-24)25-14-16-3-1-2-4-16/h5-8,16,18H,1-4,9-14H2
InChIKeyINTXBXFBJKPFHI-UHFFFAOYSA-N
MW391.97 g/mol
LogP4.96
Rot. Bonds6

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

2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 133494335) has the molecular formula C20H26ClN3OS and a molecular weight of 391.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID133494335
Molecular FormulaC20H26ClN3OS
Molecular Weight391.97 g/mol
Exact Mass391.15
IUPAC Name2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(N3CCC(OCC4CCCC4)CC3)s2)cc1
InChIInChI=1S/C20H26ClN3OS/c21-17-7-5-15(6-8-17)13-19-22-23-20(26-19)24-11-9-18(10-12-24)25-14-16-3-1-2-4-16/h5-8,16,18H,1-4,9-14H2
InChIKeyINTXBXFBJKPFHI-UHFFFAOYSA-N
XLogP4.96
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.97
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole (CID 133494335) is 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole is Clc1ccc(Cc2nnc(N3CCC(OCC4CCCC4)CC3)s2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is INTXBXFBJKPFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3OS/c21-17-7-5-15(6-8-17)13-19-22-23-20(26-19)24-11-9-18(10-12-24)25-14-16-3-1-2-4-16/h5-8,16,18H,1-4,9-14H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 391.97 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-[4-(cyclopentylmethoxy)piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133494335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).