5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride

C15H21Cl3N4O2 — CID 156761012

IUPAC5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
SMILESC[C@H](Nc1cc(Cl)cc(-c2n[nH]c(=O)o2)c1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C15H19ClN4O2.2ClH/c1-9(10-2-4-17-5-3-10)18-13-7-11(6-12(16)8-13)14-19-20-15(21)22-14;;/h6-10,17-18H,2-5H2,1H3,(H,20,21);2*1H/t9-;;/m0../s1
InChIKeySZRIODNTDMNXLB-WWPIYYJJSA-N
MW395.72 g/mol
LogP3.33
Rot. Bonds4

About 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride

5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride (PubChem CID 156761012) has the molecular formula C15H21Cl3N4O2 and a molecular weight of 395.72 g/mol. Its IUPAC name is 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride.

Molecular Properties

Compound Name5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
PubChem CID156761012
Molecular FormulaC15H21Cl3N4O2
Molecular Weight395.72 g/mol
Exact Mass394.07
IUPAC Name5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
SMILESC[C@H](Nc1cc(Cl)cc(-c2n[nH]c(=O)o2)c1)C1CCNCC1.Cl.Cl
InChIInChI=1S/C15H19ClN4O2.2ClH/c1-9(10-2-4-17-5-3-10)18-13-7-11(6-12(16)8-13)14-19-20-15(21)22-14;;/h6-10,17-18H,2-5H2,1H3,(H,20,21);2*1H/t9-;;/m0../s1
InChIKeySZRIODNTDMNXLB-WWPIYYJJSA-N
XLogP3.33
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?
The IUPAC name of 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride (CID 156761012) is 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride.
What is the SMILES notation for 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?
The canonical SMILES for 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride is C[C@H](Nc1cc(Cl)cc(-c2n[nH]c(=O)o2)c1)C1CCNCC1.Cl.Cl.
What is the InChIKey of 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?
The InChIKey is SZRIODNTDMNXLB-WWPIYYJJSA-N. The full InChI is InChI=1S/C15H19ClN4O2.2ClH/c1-9(10-2-4-17-5-3-10)18-13-7-11(6-12(16)8-13)14-19-20-15(21)22-14;;/h6-10,17-18H,2-5H2,1H3,(H,20,21);2*1H/t9-;;/m0../s1.
What are the key properties of 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride?
5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride has a molecular weight of 395.72 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride is sourced from PubChem (CID 156761012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).