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

C20H19ClFN3O4S — CID 23613314

IUPACN-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1cc(C2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C20H19ClFN3O4S/c1-11(26)23-20-24-25(12(2)27)19(30-20)14-8-15(21)18(17(9-14)28-3)29-10-13-6-4-5-7-16(13)22/h4-9,19H,10H2,1-3H3,(H,23,24,26)
InChIKeyBPWWCNHQHGSBCH-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.07
Rot. Bonds5

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

N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 23613314) has the molecular formula C20H19ClFN3O4S and a molecular weight of 451.91 g/mol. Its IUPAC name is N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID23613314
Molecular FormulaC20H19ClFN3O4S
Molecular Weight451.91 g/mol
Exact Mass451.08
IUPAC NameN-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1cc(C2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C20H19ClFN3O4S/c1-11(26)23-20-24-25(12(2)27)19(30-20)14-8-15(21)18(17(9-14)28-3)29-10-13-6-4-5-7-16(13)22/h4-9,19H,10H2,1-3H3,(H,23,24,26)
InChIKeyBPWWCNHQHGSBCH-UHFFFAOYSA-N
XLogP4.07
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-3-acetyl-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702843
N-[(2S)-3-acetyl-2-[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702792
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-[(2R)-5-acetamido-3-acetyl-2H-1,3,4-thiadiazol-2-yl]-2-chloro-6-methoxyphenyl] 4-fluorobenzoate
CID 92702963
N-[(2R)-3-acetyl-2-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702851
N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613334
N-[(2R)-3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702852
N-[3-acetyl-2-[4-[(2-chlorophenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 23613317
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
N-[(2S)-3-acetyl-2-[3-chloro-4-(2-phenoxyethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702985
N-[(2S)-3-acetyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702885
N-[(2S)-3-acetyl-2-[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 92702804

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 23613314) is N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is COc1cc(C2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is BPWWCNHQHGSBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O4S/c1-11(26)23-20-24-25(12(2)27)19(30-20)14-8-15(21)18(17(9-14)28-3)29-10-13-6-4-5-7-16(13)22/h4-9,19H,10H2,1-3H3,(H,23,24,26).
What are the key properties of N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 451.91 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 23613314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).