[3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride

C20H21ClN4O2S — CID 66656090

IUPAC[3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
SMILESCNCc1ccc(SC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1.Cl
InChIInChI=1S/C20H20N4O2S.ClH/c1-21-11-14-7-9-16(10-8-14)27-17-12-24(13-17)20(25)19-23-22-18(26-19)15-5-3-2-4-6-15;/h2-10,17,21H,11-13H2,1H3;1H
InChIKeySZMDXHFCRYUWII-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.49
Rot. Bonds6

About [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride

[3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride (PubChem CID 66656090) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
PubChem CID66656090
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name[3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride
SMILESCNCc1ccc(SC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1.Cl
InChIInChI=1S/C20H20N4O2S.ClH/c1-21-11-14-7-9-16(10-8-14)27-17-12-24(13-17)20(25)19-23-22-18(26-19)15-5-3-2-4-6-15;/h2-10,17,21H,11-13H2,1H3;1H
InChIKeySZMDXHFCRYUWII-UHFFFAOYSA-N
XLogP3.49
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride?
The IUPAC name of [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride (CID 66656090) is [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride is CNCc1ccc(SC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1.Cl.
What is the InChIKey of [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride?
The InChIKey is SZMDXHFCRYUWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.ClH/c1-21-11-14-7-9-16(10-8-14)27-17-12-24(13-17)20(25)19-23-22-18(26-19)15-5-3-2-4-6-15;/h2-10,17,21H,11-13H2,1H3;1H.
What are the key properties of [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride?
[3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(methylaminomethyl)phenyl]sulfanylazetidin-1-yl]-(5-phenyl-1,3,4-oxadiazol-2-yl)methanone;hydrochloride is sourced from PubChem (CID 66656090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).