2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole

C20H18N4OS — CID 97221250

IUPAC2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nsc(N3CCC[C@H](c4nc5ccccc5o4)C3)n2)cc1
InChIInChI=1S/C20H18N4OS/c1-2-7-14(8-3-1)18-22-20(26-23-18)24-12-6-9-15(13-24)19-21-16-10-4-5-11-17(16)25-19/h1-5,7-8,10-11,15H,6,9,12-13H2/t15-/m0/s1
InChIKeyTVCKHZBTPMQMQP-HNNXBMFYSA-N
MW362.46 g/mol
LogP4.73
Rot. Bonds3

About 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole

2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole (PubChem CID 97221250) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole
PubChem CID97221250
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2nsc(N3CCC[C@H](c4nc5ccccc5o4)C3)n2)cc1
InChIInChI=1S/C20H18N4OS/c1-2-7-14(8-3-1)18-22-20(26-23-18)24-12-6-9-15(13-24)19-21-16-10-4-5-11-17(16)25-19/h1-5,7-8,10-11,15H,6,9,12-13H2/t15-/m0/s1
InChIKeyTVCKHZBTPMQMQP-HNNXBMFYSA-N
XLogP4.73
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(6-chloropyrazin-2-yl)piperidin-3-yl]-1,3-benzoxazole
CID 71978149
2-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-3-yl]-1,3-benzoxazole
CID 46403394
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]pyridine-4-carboxamide
CID 75376691
3-phenyl-5-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,2,4-thiadiazole
CID 133450761
2-[1-(2-methoxyethyl)piperidin-3-yl]-1,3-benzoxazole
CID 86984025
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-3-yl]-1,3-benzoxazole
CID 11689657
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]methanol
CID 110009367
(2S)-2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-phenylacetamide
CID 94110566
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazole
CID 42960378
3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133373838
(3R)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080644
(3S)-3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]oxolan-2-one
CID 37080640

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole (CID 97221250) is 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole is c1ccc(-c2nsc(N3CCC[C@H](c4nc5ccccc5o4)C3)n2)cc1.
What is the InChIKey of 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole?
The InChIKey is TVCKHZBTPMQMQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-7-14(8-3-1)18-22-20(26-23-18)24-12-6-9-15(13-24)19-21-16-10-4-5-11-17(16)25-19/h1-5,7-8,10-11,15H,6,9,12-13H2/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole?
2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole has a molecular weight of 362.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 97221250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).