N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide

C28H25N5O3S — CID 118715507

IUPACN-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2SC(N(C(C)=O)c3ccccc3)=NN2C(C)=O)cc1
InChIInChI=1S/C28H25N5O3S/c1-19(34)32(23-12-8-5-9-13-23)28-30-33(20(2)35)27(37-28)25-18-31(22-10-6-4-7-11-22)29-26(25)21-14-16-24(36-3)17-15-21/h4-18,27H,1-3H3
InChIKeyTVAYTPOBVFPTPZ-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.47
Rot. Bonds5

About N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide

N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide (PubChem CID 118715507) has the molecular formula C28H25N5O3S and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide
PubChem CID118715507
Molecular FormulaC28H25N5O3S
Molecular Weight511.61 g/mol
Exact Mass511.17
IUPAC NameN-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2SC(N(C(C)=O)c3ccccc3)=NN2C(C)=O)cc1
InChIInChI=1S/C28H25N5O3S/c1-19(34)32(23-12-8-5-9-13-23)28-30-33(20(2)35)27(37-28)25-18-31(22-10-6-4-7-11-22)29-26(25)21-14-16-24(36-3)17-15-21/h4-18,27H,1-3H3
InChIKeyTVAYTPOBVFPTPZ-UHFFFAOYSA-N
XLogP5.47
TPSA80.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide?
The IUPAC name of N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide (CID 118715507) is N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide.
What is the SMILES notation for N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide?
The canonical SMILES for N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide is COc1ccc(-c2nn(-c3ccccc3)cc2C2SC(N(C(C)=O)c3ccccc3)=NN2C(C)=O)cc1.
What is the InChIKey of N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide?
The InChIKey is TVAYTPOBVFPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3S/c1-19(34)32(23-12-8-5-9-13-23)28-30-33(20(2)35)27(37-28)25-18-31(22-10-6-4-7-11-22)29-26(25)21-14-16-24(36-3)17-15-21/h4-18,27H,1-3H3.
What are the key properties of N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide?
N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide has a molecular weight of 511.61 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2H-1,3,4-thiadiazol-5-yl]-N-phenylacetamide is sourced from PubChem (CID 118715507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).