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

C19H24ClN3OS — CID 133495154

IUPAC2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(N3CCC(C4CCOCC4)CC3)s2)cc1
InChIInChI=1S/C19H24ClN3OS/c20-17-3-1-14(2-4-17)13-18-21-22-19(25-18)23-9-5-15(6-10-23)16-7-11-24-12-8-16/h1-4,15-16H,5-13H2
InChIKeyBJKIDBXABDHAQG-UHFFFAOYSA-N
MW377.94 g/mol
LogP4.43
Rot. Bonds4

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

2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 133495154) has the molecular formula C19H24ClN3OS and a molecular weight of 377.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID133495154
Molecular FormulaC19H24ClN3OS
Molecular Weight377.94 g/mol
Exact Mass377.13
IUPAC Name2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
SMILESClc1ccc(Cc2nnc(N3CCC(C4CCOCC4)CC3)s2)cc1
InChIInChI=1S/C19H24ClN3OS/c20-17-3-1-14(2-4-17)13-18-21-22-19(25-18)23-9-5-15(6-10-23)16-7-11-24-12-8-16/h1-4,15-16H,5-13H2
InChIKeyBJKIDBXABDHAQG-UHFFFAOYSA-N
XLogP4.43
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.94
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US12325701, Example 182.
CID 168679129
2-[(2-Fluorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133451643
2-[(4-Chlorophenyl)methyl]-5-[4-(trifluoromethyl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133508457
6-(5-Benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 75503269
(4aR,8aR)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97813967
(4aR,8aS)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97813968
(4aS,8aS)-6-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 98888316
(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
2-Benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 133451644
5-benzyl-N-methyl-N-(oxan-4-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 133452035
(2R)-1-[4-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]propan-2-ol
CID 133486274
2-[(4-Chlorophenyl)methyl]-5-(4-cyclopentyloxypiperidin-1-yl)-1,3,4-thiadiazole
CID 133493646

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole (CID 133495154) is 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole is Clc1ccc(Cc2nnc(N3CCC(C4CCOCC4)CC3)s2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is BJKIDBXABDHAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3OS/c20-17-3-1-14(2-4-17)13-18-21-22-19(25-18)23-9-5-15(6-10-23)16-7-11-24-12-8-16/h1-4,15-16H,5-13H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methyl]-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 377.94 g/mol, XLogP of 4.43, 4 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-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133495154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).