2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

C22H25N5O4S2 — CID 20972540

IUPAC2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C22H25N5O4S2/c1-2-31-18-8-10-19(11-9-18)33(29,30)27-14-12-26(13-15-27)16-20(28)23-22-25-24-21(32-22)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,23,25,28)
InChIKeyVARKNPSXJUKDCQ-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.55
Rot. Bonds8

About 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 20972540) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID20972540
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C22H25N5O4S2/c1-2-31-18-8-10-19(11-9-18)33(29,30)27-14-12-26(13-15-27)16-20(28)23-22-25-24-21(32-22)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,23,25,28)
InChIKeyVARKNPSXJUKDCQ-UHFFFAOYSA-N
XLogP2.55
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide (CID 20972540) is 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1.
What is the InChIKey of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is VARKNPSXJUKDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-2-31-18-8-10-19(11-9-18)33(29,30)27-14-12-26(13-15-27)16-20(28)23-22-25-24-21(32-22)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,23,25,28).
What are the key properties of 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 487.61 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 20972540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).