2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C16H20N4O5S2 — CID 51606970

IUPAC2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)NC[C@H]3CCCO3)s2)cc1
InChIInChI=1S/C16H20N4O5S2/c1-11-4-6-12(7-5-11)25-10-14(21)18-15-19-20-16(26-15)27(22,23)17-9-13-3-2-8-24-13/h4-7,13,17H,2-3,8-10H2,1H3,(H,18,19,21)/t13-/m1/s1
InChIKeyAPUABARVFGTEIY-CYBMUJFWSA-N
MW412.49 g/mol
LogP1.32
Rot. Bonds8

About 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 51606970) has the molecular formula C16H20N4O5S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID51606970
Molecular FormulaC16H20N4O5S2
Molecular Weight412.49 g/mol
Exact Mass412.09
IUPAC Name2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)NC[C@H]3CCCO3)s2)cc1
InChIInChI=1S/C16H20N4O5S2/c1-11-4-6-12(7-5-11)25-10-14(21)18-15-19-20-16(26-15)27(22,23)17-9-13-3-2-8-24-13/h4-7,13,17H,2-3,8-10H2,1H3,(H,18,19,21)/t13-/m1/s1
InChIKeyAPUABARVFGTEIY-CYBMUJFWSA-N
XLogP1.32
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 17105820
2-methyl-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100772136
2-(4-methylphenoxy)-N-[5-(oxolan-2-ylmethylamino)-2-pyridinyl]acetamide
CID 113025408
N-(4-methylphenyl)-2-[4-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenoxy]acetamide
CID 51991134
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
2,4-dichloro-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565713
ethyl 2-[4-(oxolan-2-ylmethylsulfamoyl)phenoxy]acetate
CID 2943598
2-[[2-(4-methylphenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146543
2-(4-ethoxyphenoxy)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178932
2-naphthalen-2-yloxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 17105928
2-(2-bromo-4-methylphenoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 17161178
2-(4-methylphenyl)-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 1025737

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 51606970) is 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)NC[C@H]3CCCO3)s2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is APUABARVFGTEIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O5S2/c1-11-4-6-12(7-5-11)25-10-14(21)18-15-19-20-16(26-15)27(22,23)17-9-13-3-2-8-24-13/h4-7,13,17H,2-3,8-10H2,1H3,(H,18,19,21)/t13-/m1/s1.
What are the key properties of 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 51606970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).