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

C20H21N3O4S — CID 2918888

IUPACN-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1cc(C2SC(NC(C)=O)=NN2C(C)=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-13(24)21-20-22-23(14(2)25)19(28-20)16-9-10-17(18(11-16)26-3)27-12-15-7-5-4-6-8-15/h4-11,19H,12H2,1-3H3,(H,21,22,24)
InChIKeySYQUVPGFBOJWDU-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.28
Rot. Bonds5

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

N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 2918888) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID2918888
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCOc1cc(C2SC(NC(C)=O)=NN2C(C)=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-13(24)21-20-22-23(14(2)25)19(28-20)16-9-10-17(18(11-16)26-3)27-12-15-7-5-4-6-8-15/h4-11,19H,12H2,1-3H3,(H,21,22,24)
InChIKeySYQUVPGFBOJWDU-UHFFFAOYSA-N
XLogP3.28
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.28
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-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 2918888) is N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is COc1cc(C2SC(NC(C)=O)=NN2C(C)=O)ccc1OCc1ccccc1.
What is the InChIKey of N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is SYQUVPGFBOJWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(24)21-20-22-23(14(2)25)19(28-20)16-9-10-17(18(11-16)26-3)27-12-15-7-5-4-6-8-15/h4-11,19H,12H2,1-3H3,(H,21,22,24).
What are the key properties of N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 399.47 g/mol, XLogP of 3.28, 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-methoxy-4-phenylmethoxyphenyl)-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 2918888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).