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

C21H23N5O4S3 — CID 2352949

IUPAC2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C21H23N5O4S3/c1-15-2-4-17(5-3-15)23-20-24-25-21(32-20)31-14-19(27)22-16-6-8-18(9-7-16)33(28,29)26-10-12-30-13-11-26/h2-9H,10-14H2,1H3,(H,22,27)(H,23,24)
InChIKeyFXWTTWSCXCWGPB-UHFFFAOYSA-N
MW505.65 g/mol
LogP3.34
Rot. Bonds8

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

2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 2352949) has the molecular formula C21H23N5O4S3 and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID2352949
Molecular FormulaC21H23N5O4S3
Molecular Weight505.65 g/mol
Exact Mass505.09
IUPAC Name2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIInChI=1S/C21H23N5O4S3/c1-15-2-4-17(5-3-15)23-20-24-25-21(32-20)31-14-19(27)22-16-6-8-18(9-7-16)33(28,29)26-10-12-30-13-11-26/h2-9H,10-14H2,1H3,(H,22,27)(H,23,24)
InChIKeyFXWTTWSCXCWGPB-UHFFFAOYSA-N
XLogP3.34
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 2352949) is 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is FXWTTWSCXCWGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S3/c1-15-2-4-17(5-3-15)23-20-24-25-21(32-20)31-14-19(27)22-16-6-8-18(9-7-16)33(28,29)26-10-12-30-13-11-26/h2-9H,10-14H2,1H3,(H,22,27)(H,23,24).
What are the key properties of 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 505.65 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 2352949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).