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

C22H25N5O3S3 — CID 4695527

IUPAC2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)c1
InChIInChI=1S/C22H25N5O3S3/c1-16-7-5-8-17(13-16)24-21-25-26-22(32-21)31-15-20(28)23-18-9-6-10-19(14-18)33(29,30)27-11-3-2-4-12-27/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,23,28)(H,24,25)
InChIKeyMPHATOFYQKMUQE-UHFFFAOYSA-N
MW503.68 g/mol
LogP4.50
Rot. Bonds8

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

2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4695527) has the molecular formula C22H25N5O3S3 and a molecular weight of 503.68 g/mol. Its IUPAC name is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID4695527
Molecular FormulaC22H25N5O3S3
Molecular Weight503.68 g/mol
Exact Mass503.11
IUPAC Name2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)c1
InChIInChI=1S/C22H25N5O3S3/c1-16-7-5-8-17(13-16)24-21-25-26-22(32-21)31-15-20(28)23-18-9-6-10-19(14-18)33(29,30)27-11-3-2-4-12-27/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,23,28)(H,24,25)
InChIKeyMPHATOFYQKMUQE-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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Related Compounds

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]thio]-N-[4-(4-morpholinylsulfonyl)phenyl]acetamide
CID 2352949
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2572431
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3434869
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 3892108
2-[(5-anilino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(1-piperidinylsulfonyl)phenyl]acetamide
CID 3946151
2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 4965392
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 5017658
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16264538
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16292101
N-[1-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropan-2-yl]-4-methylbenzenesulfonamide
CID 2345311
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2481727
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3308263

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 4695527) is 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is Cc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)s2)c1.
What is the InChIKey of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is MPHATOFYQKMUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S3/c1-16-7-5-8-17(13-16)24-21-25-26-22(32-21)31-15-20(28)23-18-9-6-10-19(14-18)33(29,30)27-11-3-2-4-12-27/h5-10,13-14H,2-4,11-12,15H2,1H3,(H,23,28)(H,24,25).
What are the key properties of 2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[[5-(3-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-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4695527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).