2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole

C14H17N3OS — CID 97301374

IUPAC2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(SC[C@H]3CCCNC3)o2)cc1
InChIInChI=1S/C14H17N3OS/c1-2-6-12(7-3-1)13-16-17-14(18-13)19-10-11-5-4-8-15-9-11/h1-3,6-7,11,15H,4-5,8-10H2/t11-/m0/s1
InChIKeyMTORSMMEBFVSEZ-NSHDSACASA-N
MW275.38 g/mol
LogP2.83
Rot. Bonds4

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

2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 97301374) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID97301374
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(SC[C@H]3CCCNC3)o2)cc1
InChIInChI=1S/C14H17N3OS/c1-2-6-12(7-3-1)13-16-17-14(18-13)19-10-11-5-4-8-15-9-11/h1-3,6-7,11,15H,4-5,8-10H2/t11-/m0/s1
InChIKeyMTORSMMEBFVSEZ-NSHDSACASA-N
XLogP2.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-5-(piperidin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 71778033
2-phenyl-5-[(3R)-pyrrolidin-3-yl]sulfanyl-1,3,4-oxadiazole
CID 97301341
N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-amine
CID 63641957
6-phenyl-N-(piperidin-3-ylmethyl)pyridazin-3-amine
CID 116971112
3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 62848596
(3R)-3-[(2,6-dichlorophenyl)sulfanylmethyl]piperidine
CID 96879943
3-chloro-6-[[(3R)-piperidin-3-yl]methylsulfanyl]pyridazine
CID 97163686
2-[[(3R)-piperidin-3-yl]methylsulfanyl]quinoxaline
CID 97178445
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
CID 166291837
2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 112780507
2-(piperidin-3-ylmethylsulfanyl)-1H-benzimidazole;hydrochloride
CID 71637072
N,N-dimethyl-4-[(2S,5R)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3-oxazolidin-2-yl]aniline
CID 7546309

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 97301374) is 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(SC[C@H]3CCCNC3)o2)cc1.
What is the InChIKey of 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is MTORSMMEBFVSEZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-6-12(7-3-1)13-16-17-14(18-13)19-10-11-5-4-8-15-9-11/h1-3,6-7,11,15H,4-5,8-10H2/t11-/m0/s1.
What are the key properties of 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 275.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[(3S)-piperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 97301374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).