2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C22H25N5O3S3 — CID 3434869

IUPAC2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1
InChIInChI=1S/C22H25N5O3S3/c1-16-8-10-17(11-9-16)24-21-25-26-22(32-21)31-15-20(28)23-18-6-5-7-19(14-18)33(29,30)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,28)(H,24,25)
InChIKeyAMECUNIKBFNRDL-UHFFFAOYSA-N
MW503.68 g/mol
LogP4.50
Rot. Bonds8

About 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 3434869) has the molecular formula C22H25N5O3S3 and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID3434869
Molecular FormulaC22H25N5O3S3
Molecular Weight503.68 g/mol
Exact Mass503.11
IUPAC Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1
InChIInChI=1S/C22H25N5O3S3/c1-16-8-10-17(11-9-16)24-21-25-26-22(32-21)31-15-20(28)23-18-6-5-7-19(14-18)33(29,30)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,28)(H,24,25)
InChIKeyAMECUNIKBFNRDL-UHFFFAOYSA-N
XLogP4.50
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 3434869) is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is AMECUNIKBFNRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S3/c1-16-8-10-17(11-9-16)24-21-25-26-22(32-21)31-15-20(28)23-18-6-5-7-19(14-18)33(29,30)27-12-3-2-4-13-27/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 503.68 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3434869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).