N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C22H24ClN3O4S — CID 23613334

IUPACN-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCCOc1cc(C2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C22H24ClN3O4S/c1-5-29-19-11-17(21-26(15(4)28)25-22(31-21)24-14(3)27)10-18(23)20(19)30-12-16-8-6-7-13(2)9-16/h6-11,21H,5,12H2,1-4H3,(H,24,25,27)
InChIKeyOLWUNRRJYWUGJV-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.63
Rot. Bonds6

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

N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 23613334) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID23613334
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC NameN-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCCOc1cc(C2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C22H24ClN3O4S/c1-5-29-19-11-17(21-26(15(4)28)25-22(31-21)24-14(3)27)10-18(23)20(19)30-12-16-8-6-7-13(2)9-16/h6-11,21H,5,12H2,1-4H3,(H,24,25,27)
InChIKeyOLWUNRRJYWUGJV-UHFFFAOYSA-N
XLogP4.63
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 23613334) is N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CCOc1cc(C2SC(NC(C)=O)=NN2C(C)=O)cc(Cl)c1OCc1cccc(C)c1.
What is the InChIKey of N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is OLWUNRRJYWUGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-5-29-19-11-17(21-26(15(4)28)25-22(31-21)24-14(3)27)10-18(23)20(19)30-12-16-8-6-7-13(2)9-16/h6-11,21H,5,12H2,1-4H3,(H,24,25,27).
What are the key properties of N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 461.97 g/mol, XLogP of 4.63, 6 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-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 23613334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).