N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C20H20FN3O4S — CID 92702843

IUPACN-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OCc1ccccc1F
InChIInChI=1S/C20H20FN3O4S/c1-12(25)22-20-23-24(13(2)26)19(29-20)14-8-9-17(18(10-14)27-3)28-11-15-6-4-5-7-16(15)21/h4-10,19H,11H2,1-3H3,(H,22,23,25)/t19-/m1/s1
InChIKeyMTPKCPCYJUSCAM-LJQANCHMSA-N
MW417.46 g/mol
LogP3.41
Rot. Bonds5

About N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 92702843) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID92702843
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameN-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OCc1ccccc1F
InChIInChI=1S/C20H20FN3O4S/c1-12(25)22-20-23-24(13(2)26)19(29-20)14-8-9-17(18(10-14)27-3)28-11-15-6-4-5-7-16(15)21/h4-10,19H,11H2,1-3H3,(H,22,23,25)/t19-/m1/s1
InChIKeyMTPKCPCYJUSCAM-LJQANCHMSA-N
XLogP3.41
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613314
N-[3-acetyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 3474830
N-[(2S)-3-acetyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702885
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
N-[(2R)-3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702852
N-[(2R)-3-acetyl-2-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702851
N-[(2S)-3-acetyl-2-[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702888
[4-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenyl] acetate
CID 2872018
N-[2-[3-[(E)-4-[3-(5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl)phenoxy]but-2-enoxy]phenyl]-3-acetyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 139226079
ethyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826391
methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3281986
methyl 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846416

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 92702843) is N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is COc1cc([C@H]2SC(NC(C)=O)=NN2C(C)=O)ccc1OCc1ccccc1F.
What is the InChIKey of N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is MTPKCPCYJUSCAM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-12(25)22-20-23-24(13(2)26)19(29-20)14-8-9-17(18(10-14)27-3)28-11-15-6-4-5-7-16(15)21/h4-10,19H,11H2,1-3H3,(H,22,23,25)/t19-/m1/s1.
What are the key properties of N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 417.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 92702843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).