3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione

C19H22N4O2S2 — CID 27393478

IUPAC3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccc(N2CCOCC2)cc1)Cn1nc(-c2cccs2)oc1=S
InChIInChI=1S/C19H22N4O2S2/c1-21(14-23-19(26)25-18(20-23)17-3-2-12-27-17)13-15-4-6-16(7-5-15)22-8-10-24-11-9-22/h2-7,12H,8-11,13-14H2,1H3
InChIKeyVKZQTKJDIDRGRS-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.86
Rot. Bonds6

About 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione

3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione (PubChem CID 27393478) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
PubChem CID27393478
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1ccc(N2CCOCC2)cc1)Cn1nc(-c2cccs2)oc1=S
InChIInChI=1S/C19H22N4O2S2/c1-21(14-23-19(26)25-18(20-23)17-3-2-12-27-17)13-15-4-6-16(7-5-15)22-8-10-24-11-9-22/h2-7,12H,8-11,13-14H2,1H3
InChIKeyVKZQTKJDIDRGRS-UHFFFAOYSA-N
XLogP3.86
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 55464751
5-[(4-methoxyphenyl)methyl]-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 27393618
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 27056848
N-methyl-4-[[methyl-[(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 36742051
1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122122
3-[[benzyl(methyl)amino]methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-thione
CID 2375552
3-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione
CID 30726446
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 35946259
1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-thiophen-2-ylphenyl)urea
CID 78874480
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
5-(1,3-benzodioxol-5-yl)-3-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 27080878
N-methyl-4-[[methyl-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]amino]methyl]benzamide
CID 9323312

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione (CID 27393478) is 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione is CN(Cc1ccc(N2CCOCC2)cc1)Cn1nc(-c2cccs2)oc1=S.
What is the InChIKey of 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
The InChIKey is VKZQTKJDIDRGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-21(14-23-19(26)25-18(20-23)17-3-2-12-27-17)13-15-4-6-16(7-5-15)22-8-10-24-11-9-22/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione?
3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione has a molecular weight of 402.55 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 27393478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).